Journal of Biomolecular Structure & Dynamics

Article	Citations
Design of a multi-epitope-based vaccine targeting M-protein of SARS-CoV2: an immunoinformatics approach	62
Molecular docking and inhibition studies of vulpinic, carnosic and usnic acids on polyol pathway enzymes	62
ADOPT: automatic deep learning and optimization-based approach for detection of novel coronavirus COVID-19 disease using X-ray images	61
Novel inhibitors with sulfamethazine backbone: synthesis and biological study of multi-target cholinesterases and α-glucosidase inhibitors	59
Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations	53
Structure and dynamics of membrane protein in SARS-CoV-2	52
Methoxylated flavonols from Vellozia dasypus Seub ethyl acetate active myeloperoxidase extract: in vitro and in silico assays	51
In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2	51
Exploring the cancer-testis antigen BORIS to design a novel multi-epitope vaccine against breast cancer based on immunoinformatics approaches	48
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 proteins	47
Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration	45
Identification of potential inhibitors for LLM ofStaphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies	45
Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease	44
In-silico identification of new inhibitors for Low-density lipoprotein receptor-related protein6 (LRP6)	42
Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19	40
Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors	39
Structure-based identification of potential SARS-CoV-2 main protease inhibitors	39
iGluK-Deep: computational identification of lysine glutarylation sites using deep neural networks with general pseudo amino acid compositions	38
Effect of Opuntia ficus indica extract on methotrexate-induced testicular injury: a biochemical, docking and histological study	37
Modeling and simulation of atrazine biodegradation in bacteria and its effect in other living systems	36
Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studie	36
Virtual screening of phytoconstituents from miracle herbnigella sativatargeting nucleocapsid protein and papain-like protease of SARS-CoV-2 for COVID-19 treatment	36
Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach	36
Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2	35
Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors	35

Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations	34
Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19	32
Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins	32
Immunoinformatic approach employing modeling and simulation to design a novel vaccine construct targeting MDR efflux pumps to confer wide protection against typhoidalSalmonellaserovars	32
Cordycepin: a bioactive metabolite of C ordyceps militaris and polyadenylation inhibitor with therapeutic potential against COVID-19	32
An integrative reverse vaccinology, immunoinformatic, docking and simulation approaches towards designing of multi-epitopes based vaccine against monkeypox virus	32
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches	31
Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation	30
Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids of Torreya nucifera leaves	30
Multi-epitope vaccine against SARS-CoV-2 applying immunoinformatics and molecular dynamics simulation approaches	30
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation	29
Structural genetics of circulating variants affecting the SARS-CoV-2 spike/human ACE2 complex	29
Multisampling-based docking reveals Imidazolidinyl urea as a multitargeted inhibitor for lung cancer: an optimisation followed multi-simulation and in-vitro study	29
In vitro antimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease	29
Novel beta-lactam substituted benzenesulfonamides: in vitro enzyme inhibition, cytotoxic activity and in silico interactions	29
Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies	29
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach	29
SARS-CoV-2 Mproinhibitors: identification of anti-SARS-CoV-2 Mprocompounds from FDA approved drugs	28
Computational guided identification of novel potent inhibitors of N-terminal domain of nucleocapsid protein of severe acute respiratory syndrome coronavirus 2	28
RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV2	28
Reporting dinaciclib and theodrenaline as a multitargeted inhibitor against SARS-CoV-2: an in-silico study	28
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 inhibitor	28
Antimicrobial activity ofPlumbago indicaand ligand screening of plumbagin against methicillin-resistantStaphylococcus aureus	27
Computational investigation of phytochemicals from Withania somnifera (Indian ginseng/ashwagandha) as plausible inhibitors of GluN2B-containing NMDA receptors	27
Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations	27
Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity	27
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
Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach	26
Anin-silicoanalysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α	26
Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcus aureus	26
In vitroandin silicoanalysisof Thymus serpyllumessential oil as bioactivity enhancer of antibacterial and antifungal agents	26
In silico study indicates antimalarials as direct inhibitors of SARS-CoV-2-RNA dependent RNA polymerase	26
Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 – a computational modeling	26
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 simulations	26
Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as anti-breast cancer agents	26
Comparative molecular dynamics study of the receptor-binding domains in SARS-CoV-2 and SARS-CoV and the effects of mutations on the binding affinity	26
Structural exploration of selected C6 and C7-substituted coumarin isomers as selective MAO-B inhibitors	26
Development of parameters compatible with the CHARMM36 force field for [Fe 4 S 4 ] 2+ clusters	25
Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods	25
Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors	25
Synthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones	24
Imidazopyridine, a promising scaffold with potential medicinal applications and structural activity relationship (SAR): recent advances	24
Insight into molecular characteristics of SARS-CoV-2 spike protein following D614G point mutation, a molecular dynamics study	24
Exploring nature’s bounty: identification ofWithania somniferaas a promising source of therapeutic agents against COVID-19 by virtual screening andin silicoevaluation	24
In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling	24
Unravelling the phenolic compound reserves, antioxidant and enzyme inhibitory activities of an endemic plant species, Achillea pseudoaleppica	24
Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV	24
Enfuvirtide, an HIV-1 fusion inhibitor peptide, can act as a potent SARS-CoV-2 fusion inhibitor: an in silico drug repurposing study	24
1,2,3-Triazole substituted phthalocyanine metal complexes as potential inhibitors for anticholinesterase and antidiabetic enzymes with molecular docking studies	23
Coumarin derivative as a potent drug candidate against triple negative breast cancer targeting the frizzled receptor of wingless-related integration site signaling pathway	23

Identification of doxorubicin as a potential therapeutic against SARS-CoV-2 (COVID-19) protease: a molecular docking and dynamics simulation studies	23
In silicoidentification and validation of natural antiviral compounds as potential inhibitors of SARS-CoV-2 methyltransferase	23
Computer-aided identification of human carbonic anhydrase isoenzyme VII inhibitors as potential antiepileptic agents	23
Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective	22
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 study	22
Protein degradation: a novel computational approach to design protein degrader probes for main protease of SARS-CoV-2	22
Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in	22
Molecular dynamics simulation and pharmacokinetics studies of ombuin and quercetin against human pancreatic α-amylase	22
Drug repurposing for Alzheimer’s disease: in silico and in vitro investigation of FDA-approved drugs as acetylcholinesterase inhibitors	22
Exploring the interaction mechanism between potential inhibitor and multi-target Mur enzymes of mycobacterium tuberculosis using molecular docking, molecular dynamics simulation, principal component a	22
Discovery of potential HER2 inhibitors from Mangifera indica for the treatment of HER2-Positive breast cancer: an integrated computational approach	21
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies	21
In silicoanalysis of antiviral phytochemicals efficacy against Epstein–Barr virus glycoprotein H	21
Photodynamic cancer therapy: role of Ag- and Au-based hybrid nano-photosensitizers	21
In-silico analysis reveals Quinic acid as a multitargeted inhibitor against Cervical Cancer	21
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 study	21
Sensing the interactions between carbohydrate-binding agents and N-linked glycans of SARS-CoV-2 spike glycoprotein using molecular docking and simulation studies	21
DFT analysis and in silico exploration of drug-likeness, toxicity prediction, bioactivity score, and chemical reactivity properties of the urolithins	21
Identification of novel peptide inhibitors for the KRas-G12C variant to prevent oncogenic signaling	21
High throughput virtual screening and molecular dynamics simulation analysis of phytomolecules against BfmR of Acinetobacter baumannii: anti-virulent drug development campaign	20
Newly synthesized (R)-carvone-derived 1,2,3-triazoles: structural, mechanistic, cytotoxic and molecular docking studies	20
Synthesis, α-glucosidase and α-amylase inhibitory activities, acute toxicity and molecular docking studies of thiazolidine-2,4-diones derivatives	20
Tridentate imidazole-based Schiff base metal complexes: molecular docking, structural and biological studies	20
Bio-inspired nickel nanoparticles of pyrimidine-Schiff base: In vitro anticancer, BSA and DNA interactions, molecular docking and antioxidant studies	20
The computational quantum mechanical investigation of the functionalized boron nitride nanocage as the smart carriers for favipiravir drug delivery: a DFT and QTAIM analysis	20
Analysis and prediction pathways of natural products and their cytotoxicity against HeLa cell line protein using docking, molecular dynamics and ADMET	20
3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors	19
Promising antivirals for PLpro of SARS-CoV-2 using virtual screening, molecular docking, dynamics, and MMPBSA	19
Structure and inhibition mechanism of some synthetic compounds and phenolic derivatives as tyrosinase inhibitors: review and new insight	19
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)	19
Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings	19
Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study	19
Identification and characterization of novel RdRp and Nsp15 inhibitors for SARS-COV2 using computational approach	19
Hibiscus sabdariffa anthocyanins are potential modulators of estrogen receptor alpha activity with favourable toxicology: a computational analysis using molecular docking, ADME/Tox prediction,	19
Computational modelling of potential Zn-sensitive non-β-lactam inhibitors of imipenemase-1 (IMP-1)	19
Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha	19
In silico inhibition of SGTP4 as a therapeutic target for the treatment of schistosomiasis	19
Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studies	18
Hemoglobin catalyzes ATP-synthesis in human erythrocytes: a murburn model	18
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 analysis	18
Molecular docking and simulation studies of natural compounds ofVitex negundoL. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in	18
Design, synthesis, spectroscopic characterizations,in vitropancreatic lipase as well as tyrosinase inhibition evaluations andin silicoanalysis of novel aryl sulfonate-naphthalene hybrids	18
Synthesis, characterization, antiproliferative of pyrimidine based ligand and its Ni(II) and Pd(II) complexes and effectiveness of electroporation	18
Exploration of structural requirements for the inhibition of VEGFR-2 tyrosine kinase: Binding site analysis of type II, ‘DFG-out’ inhibitors	18
Evaluation of the toxicity of Caralluma europaea (C.E) extracts and their effects on apoptosis and chemoresistance in pancreatic cancer cells	18
Computational aspects of two important biochemical networks with respect to some novel molecular descriptors	18
Potentiality of Moringa oleifera against SARS-CoV-2: identified by a rational computer aided drug design method	18
α-Mangostin and its derivatives against estrogen receptor alpha	18
Synthesis, antimicrobial, anti-proliferative activities, molecular docking and DFT studies of novel pyrazolo[5,1-c][1, 2, 4]triazine-3-carboxamide derivatives	18
Pharmacological features, health benefits and clinical implications of honokiol	18
Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors	18
Investigation of binding characteristics of ritonavir with calf thymus DNA with the help of spectroscopic techniques and molecular simulation	18
Virtual screening and molecular simulation study of natural products database for lead identification of novel coronavirus main protease inhibitors	18
Reprofiling of approved drugs against SARS-CoV-2 main protease: an in-silico study	17
Exploring potential inhibitor of SARS-CoV2 replicase from FDA approved drugs using insilico drug discovery methods	17
In-silico evidences on filarial cystatin as a putative ligand of human TLR4	17
Design, synthesis and molecular docking and ADME studies of novel hydrazone derivatives for AChE inhibitory, BBB permeability and antioxidant effects	17
A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic applications	17
Dual inhibition of SARS-CoV-2 spike and main protease through a repurposed drug, rutin	17
Thiohydantoins as anti-leishmanial agents: n vitro biological evaluation and multi-target investigation by molecular docking studies	17
Synthesis, characterization, molecular dynamic simulation, and biological assessment of cinnamates linked to imidazole/benzimidazole as a CYP51 inhibitor	17
Multitargetin silicostudies ofOcimum menthiifolium, familyLamiaceaeagainst SARS-CoV-2 supported by molecular dynamics simulation	17
Quercetin acts as a P-gp modulator via impeding signal transduction from nucleotide-binding domain to transmembrane domain	17
Elucidation of kinetic and structural properties of eye lens ζ-crystallin: an in vitro and in silico approach	17
In-silico drug repurposing for targeting SARS-CoV-2 main protease (Mpro)	17
Understanding the molecular interaction of SARS-CoV-2 spike mutants with ACE2 (angiotensin converting enzyme 2)	17
How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis	17
Investigation of nanotubes as the smart carriers for targeted delivery of mercaptopurine anticancer drug	17
In silico screening of therapeutic potentials from Strychnos nux-vomica against the dimeric main protease (Mpro) structure of SARS-CoV-2	17
Repurposing drugs and identification of inhibitors of integral proteins (spike protein and main protease) of SARS-CoV-2	17
New imino-methoxy derivatives: design, synthesis, characterization, antimicrobial activity, DNA interaction and molecular docking studies	17
Synthesis, antimicrobial activities, docking studies and computational calculations of new bis-1,4-phenylene -1H-1,2,3-triazole derivatives utilized ultrasonic energy	17
Computational and experimental examinations of new antitumor palladium(II) complex: CT-DNA-/BSA-binding, in-silico prediction, DFT perspective, docking, molecular dynami	17
Design of a novel multiple epitope-based vaccine: an immunoinformatics approach to combat monkeypox	16
The use of cyanobacterial metabolites as natural medical and biotechnological tools: review article	16
Emetine, a potent alkaloid for the treatment of SARS-CoV-2 targeting papain-like protease and non-structural proteins: pharmacokinetics, molecular docking and dynamic studies	16
In-silico evaluations of the isolated phytosterols from polygonum hydropiper L against BACE1 and MAO drug targets	16
Biological effects and molecular docking studies of Catechin 5-O-gallate: antioxidant, anticholinergics, antiepileptic and antidiabetic potentials	16
Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation	16
SARS-COV-2 Mpro conformational changes induced by covalently bound ligands	16

Synthesis, characterization, molecular docking and in vitro screening of new metal complexes with coumarin Schiff base as anticholine esterase and antipancreatic cholesterol esterase agents	16
Development of novel monoamine oxidase B (MAO-B) inhibitors by combined application of docking-based alignment, 3D-QSAR, ADMET prediction, molecular dynamics simulation, and MM_GBSA binding free energ	16
Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking	16
COVID19-inhibitory activity of withanolides involves targeting of the host cell surface receptor ACE2: insights from computational and biochemical assays	16
Chemical system biology approach to identify multi-targeting FDA inhibitors for treating COVID-19 and associated health complications	16
Identification of 1,2,3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic study	16
In silicoscreening and covalent binding of phytochemicals ofOcimum sanctumagainst SARS-CoV-2 (COVID 19) main protease	16
Molecular docking and molecular dynamics simulation approaches for evaluation of laccase-mediated biodegradation of various industrial dyes	16
Black tea bioactives as inhibitors of multiple targets of SARS-CoV-2 (3CLpro, PLpro and RdRp): a virtual screening and molecular dynamic simulation study	16
Identification of potential mutational hotspots in serratiopeptidase to address its poor pH tolerance issue	16
In silicoidentification of novel benzophenone–coumarin derivatives as SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) inhibitors	15
Weak spots inhibition in the Mycobacterium tuberculosis antigen 85C target for antitubercular drug design through selective irreversible covalent inhibitor-SER124	15
In vitroandin vivoevaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities andin silicoPOM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bea	15
Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease	15
Synthesis and spectroscopic characterizations of hexakis[(1-(4′-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-one)]cyclotriphosphazenes: theirin vitrocytotoxic activity, theoretical analysis and	15
In silico, in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative	15
Phytochemical rich Himalayan Rhododendron arboreum petals inhibit SARS-CoV-2 infection in vitro	15
Design, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2	15
Binding and inhibitory effect of ravidasvir on 3CLpro of SARS-CoV‐2: a molecular docking, molecular dynamics and MM/PBSA approach	15
Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment	15
Novel α-amylase and α-glucosidase inhibitors from selected Nigerian antidiabetic plants: anin silicoapproach	15
Metal contained Phthalocyanines with 3,4-Dimethoxyphenethoxy substituents: their anticancer, antibacterial activities and their inhibitory effects on some metabolic enzymes with molecular docking stud	15
In Silicomolecular docking and dynamic analysis of natural compounds against major non-structural proteins of SARS-COV-2	15
Concentration-dependent mode of binding of drug oxatomide with DNA: multi-spectroscopic, voltammetric and metadynamics simulation analysis	15
Insight into the binding of PEG-400 with eye protein alpha-crystallin: Multi spectroscopic and computational approach: possible therapeutics targeting eye diseases	15
Immunoinformatics analysis to design novel epitope based vaccine candidate targeting the glycoprotein and nucleoprotein of Lassa mammarenavirus (LASMV) using strains from Nigeria	15
Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations	15
Impact of non-synonymous mutations on the structure and function of telomeric repeat binding factor 1	15
Can molecular dynamics explain decreased pathogenicity in mutant camphecene-resistant influenza virus?	15
FMS-like tyrosine kinase-3 (FLT3) inhibitors with better binding affinity and ADMET properties than sorafenib and gilteritinib against acute myeloid leukemia: in silico studies	15
DNA protection, molecular docking, enzyme inhibition and enzyme kinetic studies of 1,5,9-epideoxyloganic acid isolated from Nepeta aristata with bio-guided fractionation	14
Depicting the inhibitory potential of polyphenols from Isatis indigotica root against the main protease of SARS CoV-2 using computational approaches	14
Design, synthesis, anti-acetylcholinesterase evaluation and molecular modelling studies of novel coumarin-chalcone hybrids	14
Structural and vibrational investigations and molecular docking studies of a vinca alkoloid, vinorelbine	14
Computational investigation for identification of potential phytochemicals and antiviral drugs as potential inhibitors for RNA-dependent RNA polymerase of COVID-19	14
Drug design of new therapeutic agents: molecular docking, molecular dynamics simulation, DFT and POM analyses of new Schiff base ligands and impact of substituents on bioactivity of their potential an	14
Role of cysteines in accelerating Tau filament formation	14
Determining similarities of COVID-19 – lung cancer drugs and affinity binding mode analysis by graph neural network-based GEFA method	14
Validating the predictions of murburn model for oxygenic photosynthesis: Analyses of ligand-binding to protein complexes and cross-system comparisons	14
The anticancer and EGFR-TK/CDK-9 dual inhibitory potentials of new synthetic pyranopyrazole and pyrazolone derivatives: X-ray crystallography, in vitro , and	14
Computer-aided modeling of triazole analogues, docking studies of the compounds on DNA gyrase enzyme and design of new hypothetical compounds with efficient activities	14
Bioactive platinum complex of ligand bearing pyrimidine skeleton: DNA/BSA binding, molecular docking, anticancer, antioxidant and antimicrobial activities	14
In-silico screening and identification of potential inhibitors against 2Cys peroxiredoxin ofCandidatusLiberibacter asiaticus	14
Identification and structural studies of natural inhibitors against SARS-CoV-2 viral RNA methyltransferase (NSP16)	14
Design, synthesis, structural and molecular characterization, toxicity, psychotropic activity and molecular docking evaluation of a novel phenytoin derivative: 3-decyl-5,5-diphenylimidazolidine-2,4-di	14
Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer’s drug	14
Combretum lanceolatumextract reverses anxiety and seizure behavior in adult zebrafish through GABAergic neurotransmission: anin vivo and in silicostudy	14
Structure-activity relationship of antioxidant prenylated (iso)flavonoid-type compounds: quantum chemistry and molecular docking studies	14
A novel method for explaining the product inhibition mechanisms via molecular docking: inhibition studies for tyrosinase fromAgaricus bisporus	14
Immuno-informatics guided designing of a multi-epitope vaccine against Dengue and Zika	14
An insight into SARS-CoV-2 membrane protein interaction with spike, envelope, and nucleocapsid proteins	14
In silico analysis of phytochemicals as potential inhibitors of proteases involved in SARS-CoV-2 infection	14
DeepCompoundNet: enhancing compound–protein interaction prediction with multimodal convolutional neural networks	14
Atomistic simulation on flavonoids derivatives as potential inhibitors of bacterial gyrase of Staphylococcus aureus	14
Multiple machine learning, molecular docking, and ADMET screening approach for identification of selective inhibitors of CYP1B1	14
In silico screening predicts common cold drug Dextromethorphan along with Prednisolone and Dexamethasone can be effective against novel Coronavirus disease (COVID-19)	14
Insilicoinquest reveals the efficacy of Cannabis in the treatment of post-Covid-19 related neurodegeneration	14
Covid-19 rapid test by combining a Random Forest-based web system and blood tests	14
DFT and docking studies of designed conjugates of noscapines & repurposing drugs: promising inhibitors of main protease of SARS-CoV-2 and falcipan-2	14
Computational investigation of binding of chloroquinone and hydroxychloroquinone against PLPro of SARS-CoV-2	14
Phenolic compounds as α-glucosidase inhibitors: a docking and molecular dynamics simulation study	13
Structural insights of the conserved “priming loop” of hepatitis B virus pre-genomic RNA	13
Mining of Ebola virus genome for the construction of multi-epitope vaccine to combat its infection	13
Biophysical and molecular modeling evidences for the binding of sulfa molecules with hemoglobin	13
In silico discovery of potent inhibitors against monkeypox’s major structural proteins	13
Marine algal antagonists targeting 3CL protease and spike glycoprotein of SARS-CoV-2: a computational approach for anti-COVID-19 drug discovery	13
An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders	13
Brassica juncea (L.) Czern. leaves alleviate adjuvant-induced rheumatoid arthritis in rats via modulating the finest disease targets - IL2RA, IL18 and VEGFA	13
Purification and biotechnological applications of L-asparaginase from newly isolated Bacillus halotolerans OHEM18 as antitumor and antioxidant agent	13
High-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II	13
Molecular dynamics simulation perception study of the binding affinity performance for main protease of SARS-CoV-2	13
Identification of potential non-nucleoside MraY inhibitors for tuberculosis chemotherapy using structure-based virtual screening	13
In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease. Docking and identification of antiviral pharmacophore site	13
Pharmacophore-based virtual screening, molecular docking, and molecular dynamics studies for the discovery of novel FLT3 inhibitors	13
Vaccinomics to design a multi-epitope-based vaccine against monkeypox virus using surface-associated proteins	13
Novel copper complexes of metronidazole and metronidazole benzoate: synthesis, characterization, biological and computational studies	13
Virtual screening of natural compounds as selective inhibitors of polo-like kinase-1 at C-terminal polo box and N-terminal catalytic domain	13
Anin-silicoapproach to identify the potential hot spots in SARS-CoV-2 spike RBD to block the interaction with ACE2 receptor	13
Flavonoids as potential therapeutics against novel coronavirus disease-2019 (nCOVID-19)	13
Computational investigation of potent inhibitors against YsxC: structure-based pharmacophore modeling, molecular docking, molecular dynamics, and binding free energy	13
Insights into the interaction of azinphos-methyl with bovine serum albumin: experimental and molecular docking studies	13
Targeting a conserved pocket (n-octyl-β-D–glucoside) on the dengue virus envelope protein by small bioactive molecule inhibitors	13
Determination of antioxidant, DNA protection, enzyme inhibition potential and molecular docking studies of a biomarker ursolic acid in Nepeta species	13
In silico screening and in vitro validation of phytocompounds as multidrug efflux pump inhibitor against E. coli	13
Monte-Carlo method-based QSAR model to discover phytochemical urease inhibitors using SMILES and GRAPH descriptors	13
Network pharmacological evaluation of Withania somnifera bioactive phytochemicals for identifying novel potential inhibitors against neurodegenerative disorder	13
Whole proteome screening and identification of potential epitopes of SARS-CoV-2 for vaccine design-an immunoinformatic, molecular docking and molecular dynamics simulation accelerated robust strategy	13
Identification of NEK7 inhibitors: structure based virtual screening, molecular docking, density functional theory calculations and molecular dynamics simulations	13
Identification of novel anti-cancer agents, applying in silico method for SENP1 protease inhibition	13
Discovering potential inhibitors against SARS-CoV-2 by targeting Nsp13 Helicase	13
Multiple epitope-based vaccine prediction against SARS-CoV-2 spike glycoprotein	13
Bovine serum albumin interaction, molecular docking, anticancer and antimicrobial activities of Co(II) Schiff base complex derived from Nophen ligand	13
Rational design of 1,2,3-triazole hybrid structures as novel anticancer agents: synthesis, biological evaluation and molecular docking studies	13
Integrated multi-omic data analysis and validation with yeast model show oxidative phosphorylation modulates protein aggregation in amyotrophic lateral sclerosis	13
Targeting allosteric pockets of SARS-CoV-2 main protease Mpro	13