Journal of Biomolecular Structure & Dynamics

(The TQCC of Journal of Biomolecular Structure & Dynamics is 5. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
Classification of the COVID-19 infected patients using DenseNet201 based deep transfer learning346
Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants – Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum s172
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development119
Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease104
Designing a multi-epitope vaccine against SARS-CoV-2: an immunoinformatics approach99
In silico investigation of phytoconstituents from Indian medicinal herb ‘Tinospora cordifolia (giloy)’ against SARS-CoV-2 (COVID-19) by molecular dynamics approach93
Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis83
Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor81
Molecular docking and simulation studies on SARS-CoV-2 Mpro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-1978
Homology modeling and in silico design of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes71
Benzenesulfonamide derivatives as potent acetylcholinesterase, α-glycosidase, and glutathione S-transferase inhibitors: biological evaluation and molecular docking studies71
In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to prevent virus assembly63
Virtual screening, molecular dynamics and structure–activity relationship studies to identify potent approved drugs for Covid-19 treatment63
Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach62
Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases62
In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (Mpro) from flavonoid based phytochemical constituents of Calendula officinalis61
Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study60
Design of a multi-epitope-based vaccine targeting M-protein of SARS-CoV2: an immunoinformatics approach58
Molecular docking and inhibition studies of vulpinic, carnosic and usnic acids on polyol pathway enzymes57
Novel inhibitors with sulfamethazine backbone: synthesis and biological study of multi-target cholinesterases and α-glucosidase inhibitors57
ADOPT: automatic deep learning and optimization-based approach for detection of novel coronavirus COVID-19 disease using X-ray images57
Effect of mutation on structure, function and dynamics of receptor binding domain of human SARS-CoV-2 with host cell receptor ACE2: a molecular dynamics simulations study56
Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches55
Natural-like products as potential SARS-CoV-2 Mpro inhibitors: in-silico drug discovery55
Molecular basis of the potential interaction of SARS-CoV-2 spike protein to CD147 in COVID-19 associated-lymphopenia55
The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations54
Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins52
Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations51
Structure and dynamics of membrane protein in SARS-CoV-250
Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-1950
Methoxylated flavonols from Vellozia dasypus Seub ethyl acetate active myeloperoxidase extract: in vitro and in silico assays49
Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE249
On the potential role of exosomes in the COVID-19 reinfection/reactivation opportunity49
In silico improvement of the cyanobacterial lectin microvirin and mannose interaction48
Some calcium-channel blockers: kinetic and in silico studies on paraoxonase-I48
Identification of polyphenols fromBroussonetia papyriferaas SARS CoV-2 main protease inhibitors usingin silicodocking and molecular dynamics simulation approaches46
Exploring the cancer-testis antigen BORIS to design a novel multi-epitope vaccine against breast cancer based on immunoinformatics approaches46
In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-246
In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-245
In a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins45
In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins43
In-silico identification of new inhibitors for Low-density lipoprotein receptor-related protein6 (LRP6)43
Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-1941
Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations41
Pharmacoinformatics and hypothetical studies on allicin, curcumin, and gingerol as potential candidates against COVID-19-associated proteases40
Acute respiratory distress syndrome: a life threatening associated complication of SARS-CoV-2 infection inducing COVID-1940
Antimalarial-agent artemisinin and derivatives portray more potent binding to Lys353 and Lys31-binding hotspots of SARS-CoV-2 spike protein than hydroxychloroquine: potential repurposing of artenimol 40
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors39
Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease39
Cytotoxic effects, carbonic anhydrase isoenzymes, α-glycosidase and acetylcholinesterase inhibitory properties, and molecular docking studies of heteroatom-containing sulfonyl hydrazone derivatives38
New anti-viral drugs for the treatment of COVID-19 instead of favipiravir38
In silico identification of widely used and well-tolerated drugs as potential SARS-CoV-2 3C-like protease and viral RNA-dependent RNA polymerase inhibitors for direct use in clinical trials38
Epitope based peptide vaccine against SARS-COV2: an immune-informatics approach38
Identification of potential inhibitors for LLM ofStaphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies37
Molecular dynamics simulation for screening phytochemicals as α-amylase inhibitors from medicinal plants37
Pharmacophore-based virtual screening and molecular docking to identify promising dual inhibitors of human acetylcholinesterase and butyrylcholinesterase37
Identification of potential anti-TMPRSS2 natural products through homology modelling, virtual screening and molecular dynamics simulation studies37
iGluK-Deep: computational identification of lysine glutarylation sites using deep neural networks with general pseudo amino acid compositions37
Antitussive noscapine and antiviral drug conjugates as arsenal against COVID-19: a comprehensive chemoinformatics analysis37
Identification of potential inhibitors of SARS-CoV-2 main protease and spike receptor from 10 important spices through structure-based virtual screening and molecular dynamic study37
Virtual screening of phytoconstituents from miracle herbnigella sativatargeting nucleocapsid protein and papain-like protease of SARS-CoV-2 for COVID-19 treatment36
Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro)36
In silicoinvestigation of spice molecules as potent inhibitor of SARS-CoV-236
Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors36
Effect of Opuntia ficus indica extract on methotrexate-induced testicular injury: a biochemical, docking and histological study36
Structure-based identification of potential SARS-CoV-2 main protease inhibitors35
Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors35
Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studie35
Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach34
Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration34
Modeling and simulation of atrazine biodegradation in bacteria and its effect in other living systems33
Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities33
Structural genetics of circulating variants affecting the SARS-CoV-2 spike/human ACE2 complex33
Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations32
Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease32
Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-1931
Design, synthesis, characterization, biological evaluation, and molecular docking studies of novel 1,2-aminopropanthiols substituted derivatives as selective carbonic anhydrase, acetylcholinesterase a31
Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-231
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches31
Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-231
Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches30
Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids of Torreya nucifera leaves30
Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation30
Immunoinformatic approach employing modeling and simulation to design a novel vaccine construct targeting MDR efflux pumps to confer wide protection against typhoidalSalmonellaserovars30
Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-230
Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds30
Cyanobacterial metabolites as promising drug leads against the Mproand PLproof SARS-CoV-2: anin silicoanalysis29
Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies29
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach29
Synthesis, characterization, powder X-ray diffraction analysis, thermal stability, antioxidant properties and enzyme inhibitions of M(II)-Schiff base ligand complexes29
Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective28
Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins28
An integrative reverse vaccinology, immunoinformatic, docking and simulation approaches towards designing of multi-epitopes based vaccine against monkeypox virus28
Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ ag28
Cordycepin: a bioactive metabolite of C ordyceps militaris and polyadenylation inhibitor with therapeutic potential against COVID-1928
SARS-CoV-2 Mproinhibitors: identification of anti-SARS-CoV-2 Mprocompounds from FDA approved drugs28
Experimental and theoretical investigations on the interaction of glucose molecules with myoglobin in the aqueous solution using theoretical and experimental methods28
In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease28
Prevention of SARS-CoV-2 cell entry: insight fromin silicointeraction of drug-like alkaloids with spike glycoprotein, human ACE2, and TMPRSS228
Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α within-vitroeffective drug ivermectin27
Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV27
Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic27
The effect of hesperidin and luteolin isolated from Eriocephalus africanus on apoptosis, cell cycle and miRNA expression in MCF-727
Anin-silicoanalysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α27
Computational guided identification of novel potent inhibitors of N-terminal domain of nucleocapsid protein of severe acute respiratory syndrome coronavirus 227
Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor)27
RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV227
Computational investigation of phytochemicals from Withania somnifera (Indian ginseng/ashwagandha) as plausible inhibitors of GluN2B-containing NMDA receptors27
p38α MAP kinase inhibitors to overcome EGFR tertiary C797S point mutation associated with osimertinib in non-small cell lung cancer (NSCLC): emergence of fourth-generation EGFR inhibitor26
Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations26
Comparative molecular dynamics study of the receptor-binding domains in SARS-CoV-2 and SARS-CoV and the effects of mutations on the binding affinity26
Multi-epitope vaccine against SARS-CoV-2 applying immunoinformatics and molecular dynamics simulation approaches26
In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-226
Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study26
High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein26
Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity26
Structure-based drug repurposing for targeting Nsp9 replicase and spike proteins of severe acute respiratory syndrome coronavirus 226
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation26
Uncaria tomentosa(cat’s claw): a promising herbal medicine against SARS-CoV-2/ACE-2 junction and SARS-CoV-2 spike protein based on molecular modeling25
Potential inhibitors of SARS-cov-2 RNA dependent RNA polymerase protein: molecular docking, molecular dynamics simulations and MM-PBSA analyses25
Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods25
Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-225
Antioxidant, anti-quorum sensing, biofilm inhibitory activities and chemical composition of Patchouli essential oil: in vitro and in silico approach25
The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach25
Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: an in-silico study25
Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors25
Novel beta-lactam substituted benzenesulfonamides: in vitro enzyme inhibition, cytotoxic activity and in silico interactions25
In silicoapproach of naringin as potent phosphatase and tensin homolog (PTEN) protein agonist against prostate cancer24
Enfuvirtide, an HIV-1 fusion inhibitor peptide, can act as a potent SARS-CoV-2 fusion inhibitor: an in silico drug repurposing study24
Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches24
Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants24
Structural exploration of selected C6 and C7-substituted coumarin isomers as selective MAO-B inhibitors24
Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach24
In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening24
In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling24
Targeting virus–host interaction by novel pyrimidine derivative: anin silicoapproach towards discovery of potential drug against COVID-1924
Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcus aureus24
Effect of novel leukemia mutations (K75E & E222K) on interferon regulatory factor 1 and its interaction with DNA: insights from molecular dynamics simulations and docking studies24
Deciphering underlying mechanism of Sars-CoV-2 infection in humans and revealing the therapeutic potential of bioactive constituents from Nigella sativa to combat COVID19: in-silico stud24
Exploring 3-hydroxyflavone scaffolds as mushroom tyrosinase inhibitors: synthesis, X-ray crystallography, antimicrobial, fluorescence behaviour, structure-activity relationship and molecular modelling24
In silico study indicates antimalarials as direct inhibitors of SARS-CoV-2-RNA dependent RNA polymerase24
Computational insight of dexamethasone against potential targets of SARS-CoV-224
Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 – a computational modeling23
Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as anti-breast cancer agents23
Development of parameters compatible with the CHARMM36 force field for [Fe 4 S 4 ] 2+ clusters 23
In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme23
Current status and strategic possibilities on potential use of combinational drug therapy against COVID-19 caused by SARS-CoV-223
Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease23
Phthalocyanine complexes with (4-isopropylbenzyl)oxy substituents: preparation and evaluation of anti-carbonic anhydrase, anticholinesterase enzymes and molecular docking studies23
Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-223
Drug repurposing for Alzheimer’s disease: in silico and in vitro investigation of FDA-approved drugs as acetylcholinesterase inhibitors23
Synthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones23
Exploring nature’s bounty: identification ofWithania somniferaas a promising source of therapeutic agents against COVID-19 by virtual screening andin silicoevaluation23
In-silico drug repurposing for targeting SARS-CoV-2 main protease (Mpro)22
Antimicrobial activity of Plumbago indica and ligand screening of plumbagin against methicillin-resistant Staphylococcus aureus22
Insight into molecular characteristics of SARS-CoV-2 spike protein following D614G point mutation, a molecular dynamics study22
Computer-aided identification of human carbonic anhydrase isoenzyme VII inhibitors as potential antiepileptic agents22
In vitroandin silicoanalysisof Thymus serpyllumessential oil as bioactivity enhancer of antibacterial and antifungal agents22
Imidazopyridine, a promising scaffold with potential medicinal applications and structural activity relationship (SAR): recent advances22
In silicoidentification and validation of natural antiviral compounds as potential inhibitors of SARS-CoV-2 methyltransferase22
Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations22
Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-222
In-silico screening of plant-derived antivirals against main protease, 3CLpro and endoribonuclease, NSP15 proteins of SARS-CoV-222
Molecular modelling and structure-activity relationship of a natural derivative of o-hydroxybenzoate as a potent inhibitor of dual NSP3 and NSP12 of SARS-CoV-2: in silico study21
A computer-aided drug design approach to explore novel type II inhibitors of c-Met receptor tyrosine kinase for cancer therapy: QSAR, molecular docking, ADMET and molecular dynamics simulations21
Sensing the interactions between carbohydrate-binding agents and N-linked glycans of SARS-CoV-2 spike glycoprotein using molecular docking and simulation studies21
Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-221
Antiviral potential of some novel structural analogs of standard drugs repurposed for the treatment of COVID-1921
Approach to the mechanism of action of hydroxychloroquine on SARS-CoV-2: a molecular docking study21
Therapeutic potential of Chromolaena odorata phyto-constituents against human pancreatic α-amylase21
Computational modelling of potential Zn-sensitive non-β-lactam inhibitors of imipenemase-1 (IMP-1)21
In silicoanalysis of antiviral phytochemicals efficacy against Epstein–Barr virus glycoprotein H21
Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from Peste des petits ruminants virus via Gaussian accelerated molecular dynamics simulations21
Identification of novel peptide inhibitors for the KRas-G12C variant to prevent oncogenic signaling21
Antiviral activity of traditional medicinal plants from Ayurveda against SARS-CoV-2 infection21
Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in 21
Identification of potential drugs against SARS-CoV-2 non-structural protein 1 (nsp1)21
Molecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase21
From COVID-19 to clot: the involvement of the complement system21
Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies21
Molecular docking and molecular dynamics simulation of Bacillus thuringiensis dehalogenase against haloacids, haloacetates and chlorpyrifos21
Insights into the structural and dynamical changes of spike glycoprotein mutations associated with SARS-CoV-2 host receptor binding20
Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for lung cancer: an optimisation followed multi-simulation and in-vitro study20
Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling20
How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis20
Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach20
Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study20
In silico analysis of the interactions of certain flavonoids with the receptor-binding domain of 2019 novel coronavirus and cellular proteases and their pharmacokinetic properties20
Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies20
1,2,3-Triazole substituted phthalocyanine metal complexes as potential inhibitors for anticholinesterase and antidiabetic enzymes with molecular docking studies20
Identification of some novel oxazine substituted 9-anilinoacridines as SARS-CoV-2 inhibitors for COVID-19 by molecular docking, free energy calculation and molecular dynamics studies20
Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study20
In-silico analysis reveals Quinic acid as a multitargeted inhibitor against Cervical Cancer20
Discovery of potential HER2 inhibitors from Mangifera indica for the treatment of HER2-Positive breast cancer: an integrated computational approach20
Bio-inspired nickel nanoparticles of pyrimidine-Schiff base: In vitro anticancer, BSA and DNA interactions, molecular docking and antioxidant studies20
In silico modeling for quick prediction of inhibitory activity against 3CLpro enzyme in SARS CoV diseases20
A comprehensivein silicoexploration of pharmacological properties, bioactivities and COX-2 inhibitory potential of eleutheroside B fromEleutherococcus senticosus(Rupr. & Maxim.) Maxi20
Proteome-wide mapping and reverse vaccinology-based B and T cell multi-epitope subunit vaccine designing for immune response reinforcement againstPorphyromonas gingivalis20
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies20
Finding potent inhibitors for COVID-19 main protease (Mpro): anin silicoapproach using SARS-CoV-3CL protease inhibitors for combating CORONA19
In silico inhibition of SGTP4 as a therapeutic target for the treatment of schistosomiasis19
Toxicity assessment of carmine and its interaction with calf thymus DNA19
Synthesis, α-glucosidase and α-amylase inhibitory activities, acute toxicity and molecular docking studies of thiazolidine-2,4-diones derivatives19
Coumarin derivative as a potent drug candidate against triple negative breast cancer targeting the frizzled receptor of wingless-related integration site signaling pathway19
Are plastocyanin and ferredoxin specific electron carriers or generic redox capacitors? Classical and murburn perspectives on two photosynthetic proteins19
Naltrexone a potential therapeutic candidate for COVID-1919
Identification and characterization of novel RdRp and Nsp15 inhibitors for SARS-COV2 using computational approach19
Targeting SARS-CoV-2 Nsp12/Nsp8 interaction interface with approved and investigational drugs: an in silico structure-based approach19
Inhibitory effects of curcumin on aldose reductase and cyclooxygenase-2 enzymes19
Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings19
Promising antivirals for PLpro of SARS-CoV-2 using virtual screening, molecular docking, dynamics, and MMPBSA19
Antagonistic interaction between TTA-A2 and paclitaxel for anti-cancer effects by complex formation with T-type calcium channel19
Unveiling the multitargeted potential of N-(4-Aminobutanoyl)-S-(4-methoxybenzyl)-L-cysteinylglycine (NSL-CG) against SARS CoV-2: a virtual screening and molecular dynamics simulation study19
Unravelling the phenolic compound reserves, antioxidant and enzyme inhibitory activities of an endemic plant species, Achillea pseudoaleppica19
Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component a19
In silico drug design and molecular docking studies targeting Akt1 (RAC-alpha serine/threonine-protein kinase) and Akt2 (RAC-beta serine/threonine-protein kinase) proteins and investigation of 19
Photodynamic cancer therapy: role of Ag- and Au-based hybrid nano-photosensitizers19
Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-218
Deciphering the interaction of puerarin with cancer macromolecules: An in silico investigation18
Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis18
The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis18
A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations18
Potential of NO donor furoxan as SARS-CoV-2 main protease (Mpro) inhibitors:in silicoanalysis18
Tridentate imidazole-based Schiff base metal complexes: molecular docking, structural and biological studies18
Quercetin acts as a P-gp modulator via impeding signal transduction from nucleotide-binding domain to transmembrane domain18
Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-218
Flavonol morin targets host ACE2, IMP-α, PARP-1 and viral proteins of SARS-CoV-2, SARS-CoV and MERS-CoV critical for infection and survival: a computational analysis18
Hibiscus sabdariffa anthocyanins are potential modulators of estrogen receptor alpha activity with favourable toxicology: a computational analysis using molecular docking, ADME/Tox prediction, 18
Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus18
In silico designing of multi-epitope vaccine construct against human coronavirus infections18
Synthesis, antimicrobial, anti-proliferative activities, molecular docking and DFT studies of novel pyrazolo[5,1-c][1, 2, 4]triazine-3-carboxamide derivatives18
Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study18
SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model18
DFT analysis and in silico exploration of drug-likeness, toxicity prediction, bioactivity score, and chemical reactivity properties of the urolithins18
α-Mangostin and its derivatives against estrogen receptor alpha18
Newly synthesized (R)-carvone-derived 1,2,3-triazoles: structural, mechanistic, cytotoxic and molecular docking studies18
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)17
Evaluation of the interaction of levothyroxine with bovine serum albumin using spectroscopic and molecular docking studies17
An efficient synthesis of novel di-heterocyclic benzazole derivatives and evaluation of their antiproliferative activities17
Water soluble Cu(II) and Zn(II) complexes of bidentate-morpholine based ligand: synthesis, spectral, DFT calculation, biological activities and molecular docking studies17
Potentiality of Moringa oleifera against SARS-CoV-2: identified by a rational computer aided drug design method17
Computational and experimental examinations of new antitumor palladium(II) complex: CT-DNA-/BSA-binding, in-silico prediction, DFT perspective, docking, molecular dynami17
Screening and identification of secondary metabolites in the bark ofBauhinia variegatato treat Alzheimer’s disease by using molecular docking and molecular dynamics simulations17
Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitors17
Exploring 3-Benzyloxyflavones as new lead cholinesterase inhibitors: synthesis, structure–activity relationship and molecular modelling simulations17
High throughput virtual screening and molecular dynamics simulation analysis of phytomolecules against BfmR of Acinetobacter baumannii: anti-virulent drug development campaign17
Reprofiling of approved drugs against SARS-CoV-2 main protease: an in-silico study17
Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking17
Biological evaluation of gallic acid and quercetin derived fromCeriops tagal: insights from extensivein vitroandin silicostudies17
The impact of some phenolic compounds on serum acetylcholinesterase: kinetic analysis of an enzyme/inhibitor interaction and molecular docking study17