OOIR: Observatory of International Research

Papers

(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 2020-04-01 to 2024-04-01.)

Article	Citations
Classification of the COVID-19 infected patients using DenseNet201 based deep transfer learning	324
Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment	297
Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19	265
An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study	226
Andrographolide as a potential inhibitor of SARS-CoV-2 main protease: an in silico approach	220
Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations	209
Peptide-like and small-molecule inhibitors against Covid-19	209
Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease	206
A review on the cleavage priming of the spike protein on coronavirus by angiotensin-converting enzyme-2 and furin	197
A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2	183
Using X-ray images and deep learning for automated detection of coronavirus disease	181
Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes	178
Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors	172
Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors – an in silico docking and molecular dynamics simulation study	165
Targeting COVID-19 (SARS-CoV-2) main protease through active phytochemicals of ayurvedic medicinal plants – Withania somnifera (Ashwagandha), Tinospora cordifolia (Giloy) and Ocimum s	161
Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach	155
Stilbene-based natural compounds as promising drug candidates against COVID-19	151
Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2′-O-ribose methyltransferase	143
In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel	137
In-silico homology assisted identification of inhibitor of RNA binding against 2019-nCoV N-protein (N terminal domain)	133
Reverse vaccinology approach to design a novel multi-epitope vaccine candidate against COVID-19: an in silico study	133
An in-silico evaluation of different Saikosaponins for their potency against SARS-CoV-2 using NSP15 and fusion spike glycoprotein as targets	131
SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: an in silico perspective	127
Potential inhibitors of coronavirus 3-chymotrypsin-like protease (3CL^pro): an in silico screening of alkaloids and terpenoids from African medicinal plants	124
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development	114

Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches	110
Identification of new anti-nCoV drug chemical compounds from Indian spices exploiting SARS-CoV-2 main protease as target	108
Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach	108
In silico study the inhibition of angiotensin converting enzyme 2 receptor of COVID-19 by Ammoides verticillata components harvested from Western Algeria	100
In silicoidentification of potential inhibitors fromCinnamonagainst main protease and spike glycoprotein of SARS CoV-2	96
Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies	96
Designing a multi-epitope vaccine against SARS-CoV-2: an immunoinformatics approach	95
Withanone and Withaferin-A are predicted to interact with transmembrane protease serine 2 (TMPRSS2) and block entry of SARS-CoV-2 into cells	95
In silico investigation of phytoconstituents from Indian medicinal herb ‘Tinospora cordifolia (giloy)’ against SARS-CoV-2 (COVID-19) by molecular dynamics approach	91
Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease	88
Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2	88
Natural products may interfere with SARS-CoV-2 attachment to the host cell	85
Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL^pro	83
Virtual screening-driven drug discovery of SARS-CoV2 enzyme inhibitors targeting viral attachment, replication, post-translational modification and host immunity evasion infection mechanisms	82
Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis	80
Withanone and caffeic acid phenethyl ester are predicted to interact with main protease (M^pro) of SARS-CoV-2 and inhibit its activity	80
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening	78
Antiviral effects of probiotic metabolites on COVID-19	77
Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor	77
A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem)	76
Targeting the protein-protein interface pocket of Aurora-A-TPX2 complex: rational drug design and validation	75
Molecular docking and simulation studies on SARS-CoV-2 M^pro reveals Mitoxantrone, Leucovorin, Birinapant, and Dynasore as potent drugs against COVID-19	74
Design of multi-epitope vaccine candidate against SARS-CoV-2: ain-silicostudy	74
Molecular docking, simulation and MM-PBSA studies of nigella sativa compounds: a computational quest to identify potential natural antiviral for COVID-19 treatment	74
Marine natural compounds as potents inhibitors against the main protease of SARS-CoV-2—a molecular dynamic study	71
Homology modeling and in silico design of novel and potential dual-acting inhibitors of human histone deacetylases HDAC5 and HDAC9 isozymes	69
Identification of bioactive compounds fromGlycyrrhiza glabraas possible inhibitor of SARS-CoV-2 spike glycoprotein and non-structural protein-15: a pharmacoinformatics study	69
Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibi	67
Sars-cov-2 host entry and replication inhibitors from Indian ginseng: an in-silico approach	66
Benzenesulfonamide derivatives as potent acetylcholinesterase, α-glycosidase, and glutathione S-transferase inhibitors: biological evaluation and molecular docking studies	65
First comprehensive computational analysis of functional consequences of TMPRSS2 SNPs in susceptibility to SARS-CoV-2 among different populations	64
Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug tri	64
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)	61
Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19	61
FDA-approved thiol-reacting drugs that potentially bind into the SARS-CoV-2 main protease, essential for viral replication	61
Virtual screening, molecular dynamics and structure–activity relationship studies to identify potent approved drugs for Covid-19 treatment	60
Analysis of the interaction behavior between Nano-Curcumin and two human serum proteins: combining spectroscopy and molecular stimulation to understand protein-protein interaction	60
Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus	59
Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach	59
In silico screening of hundred phytocompounds of ten medicinal plants as potential inhibitors of nucleocapsid phosphoprotein of COVID-19: an approach to prevent virus assembly	58
Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: anin silicobased approach	58
Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study	58
In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M^pro) from flavonoid based phytochemical constituents of Calendula officinalis	57
Covid-19 induced superimposed bacterial infection	56
Remdesivir in the treatment of coronavirus disease 2019 (COVID-19): a simplified summary	56
Ethnomedicines of Indian origin for combating COVID-19 infection by hampering the viral replication: using structure-based drug discovery approach	55
Structural and simulation analysis of hotspot residues interactions of SARS-CoV 2 with human ACE2 receptor	55
ADOPT: automatic deep learning and optimization-based approach for detection of novel coronavirus COVID-19 disease using X-ray images	54
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 study	54
Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from natural product databases	54

Natural-like products as potential SARS-CoV-2 M^pro inhibitors: in-silico drug discovery	53
Repurposing of FDA-approved antivirals, antibiotics, anthelmintics, antioxidants, and cell protectives against SARS-CoV-2 papain-like protease	52
Molecular basis of the potential interaction of SARS-CoV-2 spike protein to CD147 in COVID-19 associated-lymphopenia	52
Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target	52
Novel inhibitors with sulfamethazine backbone: synthesis and biological study of multi-target cholinesterases and α-glucosidase inhibitors	51
The computational quantum mechanical study of sulfamide drug adsorption onto X₁₂Y₁₂ fullerene-like nanocages: detailed DFT and QTAIM investigations	51
Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations	51
Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins	50
Molecular docking and inhibition studies of vulpinic, carnosic and usnic acids on polyol pathway enzymes	50
Design of a multi-epitope-based vaccine targeting M-protein of SARS-CoV2: an immunoinformatics approach	50
Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19	49
On the potential role of exosomes in the COVID-19 reinfection/reactivation opportunity	49
In silico improvement of the cyanobacterial lectin microvirin and mannose interaction	48
Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches	48
Structure and dynamics of membrane protein in SARS-CoV-2	47
Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study	47
Natural compounds fromClerodendrumspp. as possible therapeutic candidates against SARS-CoV-2: Anin silicoinvestigation	46
Some calcium-channel blockers: kinetic and in silico studies on paraoxonase-I	46
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations	45
Novel guanosine derivatives against MERS CoV polymerase: An in silico perspective	45
Methoxylated flavonols from Vellozia dasypus Seub ethyl acetate active myeloperoxidase extract: in vitro and in silico assays	44
In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2	44
In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2	44
Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2	44
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	44
In-silico anti-inflammatory potential of guaiane dimers from Xylopia vielana targeting COX-2	44
Identification of polyphenols fromBroussonetia papyriferaas SARS CoV-2 main protease inhibitors usingin silicodocking and molecular dynamics simulation approaches	43
Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures	43
Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19	42
Exploring the cancer-testis antigen BORIS to design a novel multi-epitope vaccine against breast cancer based on immunoinformatics approaches	42
Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation	41
Floral extracts-mediated green synthesis of NiO nanoparticles and their diverse pharmacological evaluations	41
In-silico identification of new inhibitors for Low-density lipoprotein receptor-related protein6 (LRP6)	41
Truncated human angiotensin converting enzyme 2; a potential inhibitor of SARS-CoV-2 spike glycoprotein and potent COVID-19 therapeutic agent	40
Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations	40
Remdesivir (GS-5734) as a therapeutic option of 2019-nCOV main protease – in silico approach	39
In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors	39
Acute respiratory distress syndrome: a life threatening associated complication of SARS-CoV-2 infection inducing COVID-19	39
In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins	39
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	39
Withanolides from Withania somnifera as an immunity booster and their therapeutic options against COVID-19	38
New anti-viral drugs for the treatment of COVID-19 instead of favipiravir	37
Structure-based identification of potential SARS-CoV-2 main protease inhibitors	36
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 trials	36
Pharmacoinformatics and hypothetical studies on allicin, curcumin, and gingerol as potential candidates against COVID-19-associated proteases	36
Identification of potential anti-TMPRSS2 natural products through homology modelling, virtual screening and molecular dynamics simulation studies	36
iGluK-Deep: computational identification of lysine glutarylation sites using deep neural networks with general pseudo amino acid compositions	35
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 study	35
Effect of Opuntia ficus indica extract on methotrexate-induced testicular injury: a biochemical, docking and histological study	35
Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease	35
Epitope based peptide vaccine against SARS-COV2: an immune-informatics approach	35
Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CL^pro)	34
In-silicoinvestigation of phytochemicals fromAsparagus racemosusas plausible antiviral agent in COVID-19	34
Cytotoxic effects, carbonic anhydrase isoenzymes, α-glycosidase and acetylcholinesterase inhibitory properties, and molecular docking studies of heteroatom-containing sulfonyl hydrazone derivatives	34
The biological activities, molecular docking studies, and anticancer effects of 1-arylsuphonylpyrazole derivatives	33
Bio-active mixed ligand Cu(II) and Zn(II) complexes of pyrimidine derivative Schiff base: DFT calculation, antimicrobial, antioxidant, DNA binding, anticancer and molecular docking studies	33
In silicoinvestigation of spice molecules as potent inhibitor of SARS-CoV-2	33
Pharmacophore-based virtual screening and molecular docking to identify promising dual inhibitors of human acetylcholinesterase and butyrylcholinesterase	33
Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure-activity relationship studie	33
Cameroonian medicinal plants as potential candidates of SARS-CoV-2 inhibitors	33
Evaluation of traditional ayurvedic Kadha for prevention and management of the novel Coronavirus (SARS-CoV-2) using in silico approach	32
Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation	32
Structural genetics of circulating variants affecting the SARS-CoV-2 spike/human ACE2 complex	32
Virtual screening of phytoconstituents from miracle herbnigella sativatargeting nucleocapsid protein and papain-like protease of SARS-CoV-2 for COVID-19 treatment	32
Combination of QSAR, molecular docking, molecular dynamic simulation and MM-PBSA: analogues of lopinavir and favipiravir as potential drug candidates against COVID-19	32
Modeling and simulation of atrazine biodegradation in bacteria and its effect in other living systems	32
Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities	32
Antitussive noscapine and antiviral drug conjugates as arsenal against COVID-19: a comprehensive chemoinformatics analysis	32
Fragment tailoring strategy to design novel chemical entities as potential binders of novel corona virus main protease	31
Molecular docking and dynamics study of natural compound for potential inhibition of main protease of SARS-CoV-2	31
Interleukin 6 polymorphisms as an indicator of COVID-19 severity in humans	31
Molecular dynamics simulation for screening phytochemicals as α-amylase inhibitors from medicinal plants	31
Dynamic instability responses of the substructure living biological cells in the cytoplasm environment using stress-strain size-dependent theory	31
Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches	30
Immunoinformatic approach employing modeling and simulation to design a novel vaccine construct targeting MDR efflux pumps to confer wide protection against typhoidalSalmonellaserovars	30
Design, synthesis, characterization, biological evaluation, and molecular docking studies of novel 1,2-aminopropanthiols substituted derivatives as selective carbonic anhydrase, acetylcholinesterase a	30
Dynamic information of the time-dependent tobullian biomolecular structure using a high-accuracy size-dependent theory	29
Computer aided identification of potential SARS CoV-2 main protease inhibitors from diterpenoids and biflavonoids of Torreya nucifera leaves	29
In silico screening of glycogen synthase kinase-3β targeted ligands against acetylcholinesterase and its probable relevance to Alzheimer’s disease	29
SARS-CoV-2 M^proinhibitors: identification of anti-SARS-CoV-2 M^procompounds from FDA approved drugs	29

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	29
Repurposing cefuroxime for treatment of COVID-19: a scoping review of in silico studies	29
Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation	28
Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2	28
Determination of anticancer properties and inhibitory effects of some metabolic enzymes including acetylcholinesterase, butyrylcholinesterase, alpha-glycosidase of some compounds with molecular dockin	28
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches	28
Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds	28
Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease	28
nCOV-19 peptides mass fingerprinting identification, binding, and blocking of inhibitors flavonoids and anthraquinone of Moringa oleifera and hydroxychloroquine	28
Ruthenium complexes withmono-orbis-heterocyclic chelates: DNA/BSA binding, antioxidant and anticancer studies	28
Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2	28
Cyanobacterial metabolites as promising drug leads against the M^proand PL^proof SARS-CoV-2: anin silicoanalysis	28
Targeting SARS-CoV-2 nucleocapsid oligomerization: Insights from molecular docking and molecular dynamics simulations	27
Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration	27
Anthocyanin derivatives as potent inhibitors of SARS-CoV-2 main protease: An in-silico perspective of therapeutic targets against COVID-19 pandemic	27
The effect of hesperidin and luteolin isolated from Eriocephalus africanus on apoptosis, cell cycle and miRNA expression in MCF-7	27
Experimental and theoretical investigations on the interaction of glucose molecules with myoglobin in the aqueous solution using theoretical and experimental methods	27
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach	27
Synthesis, characterization, powder X-ray diffraction analysis, thermal stability, antioxidant properties and enzyme inhibitions of M(II)-Schiff base ligand complexes	27
Identification of potential inhibitors for LLM ofStaphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy studies	27
RNA dependent RNA polymerase (RdRp) as a drug target for SARS-CoV2	27
Prevention of SARS-CoV-2 cell entry: insight fromin silicointeraction of drug-like alkaloids with spike glycoprotein, human ACE2, and TMPRSS2	27
Evaluation of flavonoids from banana pseudostem and flower (quercetin and catechin) as potent inhibitors of α-glucosidase: An in silico perspective	27
Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α within-vitroeffective drug ivermectin	26
Anisotine and amarogentin as promising inhibitory candidates against SARS-CoV-2 proteins: a computational investigation	26
Constituents of buriti oil (Mauritia flexuosa L.) like inhibitors of the SARS-Coronavirus main peptidase: an investigation by docking and molecular dynamics	26
Cordycepin: a bioactive metabolite of Cordyceps militaris and polyadenylation inhibitor with therapeutic potential against COVID-19	26
In vitroantimicrobial, physicochemical, pharmacokinetics and molecular docking studies of benzoyl uridine esters against SARS-CoV-2 main protease	26
Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and	26
Structure-based drug repurposing for targeting Nsp9 replicase and spike proteins of severe acute respiratory syndrome coronavirus 2	26
Screening of Chloroquine, Hydroxychloroquine and its derivatives for their binding affinity to multiple SARS-CoV-2 protein drug targets	26
Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study	25
The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach	25
An in silico approach for identification of novel inhibitors as potential therapeutics targeting COVID-19 main protease	25
Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations	25
Anin-silicoanalysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α	25
Multi-epitope vaccine against SARS-CoV-2 applying immunoinformatics and molecular dynamics simulation approaches	25
In silico validation of coumarin derivatives as potential inhibitors against Main Protease, NSP10/NSP16-Methyltransferase, Phosphatase and Endoribonuclease of SARS CoV-2	25
Potential inhibitors of SARS-cov-2 RNA dependent RNA polymerase protein: molecular docking, molecular dynamics simulations and MM-PBSA analyses	25
Development of remdesivir repositioning as a nucleotide analog against COVID-19 RNA dependent RNA polymerase	25
Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity	25
Exploring 3-hydroxyflavone scaffolds as mushroom tyrosinase inhibitors: synthesis, X-ray crystallography, antimicrobial, fluorescence behaviour, structure-activity relationship and molecular modelling	24
Targeting virus–host interaction by novel pyrimidine derivative: anin silicoapproach towards discovery of potential drug against COVID-19	24
Computational insight of dexamethasone against potential targets of SARS-CoV-2	24
Identification of natural inhibitors against Mpro of SARS-CoV-2 by molecular docking, molecular dynamics simulation, and MM/PBSA methods	24
Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2	24
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 modeling	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
In silico study indicates antimalarials as direct inhibitors of SARS-CoV-2-RNA dependent RNA polymerase	24
Dancing with Trojan horses: an interplay between the extracellular vesicles and viruses	24
Computational investigation of phytochemicals from Withania somnifera (Indian ginseng/ashwagandha) as plausible inhibitors of GluN2B-containing NMDA receptors	24
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 ag	24
Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies	24
Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV	24
High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein	24
Computational guided identification of novel potent inhibitors of N-terminal domain of nucleocapsid protein of severe acute respiratory syndrome coronavirus 2	24
Predictive modeling and therapeutic repurposing of natural compounds against the receptor-binding domain of SARS-CoV-2	24
Antioxidant, anti-quorum sensing, biofilm inhibitory activities and chemical composition of Patchouli essential oil: in vitro and in silico approach	23
In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening	23
Current status and strategic possibilities on potential use of combinational drug therapy against COVID-19 caused by SARS-CoV-2	23
Structural exploration of selected C6 and C7-substituted coumarin isomers as selective MAO-B inhibitors	23
Computational modelling of potential Zn-sensitive non-β-lactam inhibitors of imipenemase-1 (IMP-1)	23
In silicoapproach of naringin as potent phosphatase and tensin homolog (PTEN) protein agonist against prostate cancer	23
In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling	23
Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2	23
Prunus amygdalus extract exert antidiabetic effect via inhibition of DPP-IV: in-silico and in-vivo approaches	23
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 stud	23
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	23
Phthalocyanine complexes with (4-isopropylbenzyl)oxy substituents: preparation and evaluation of anti-carbonic anhydrase, anticholinesterase enzymes and molecular docking studies	23
Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach	22
Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations	22
Molecular modeling approaches of selective adenosine receptor type 2A agonists as potential anti-inflammatory drugs	22
Insight into molecular characteristics of SARS-CoV-2 spike protein following D614G point mutation, a molecular dynamics study	22
Immunomodulatory and anti-cytokine therapeutic potential of curcumin and its derivatives for treating COVID-19 – a computational modeling	22
BREED based de novo hybridization approach: generating novel T790M/C797S-EGFR tyrosine kinase inhibitors to overcome the problem of mutation and resistance in non small cell lung cancer (NSCLC)	22
Effect of novel leukemia mutations (K75E & E222K) on interferon regulatory factor 1 and its interaction with DNA: insights from molecular dynamics simulations and docking studies	22
Boron nitride nanoclusters, nanoparticles and nanotubes as a drug carrier for isoniazid anti-tuberculosis drug, computational chemistry approaches	22
Molecular docking and simulation studies of flavonoid compounds against PBP-2a of methicillin‐resistant Staphylococcus aureus	22
Development of parameters compatible with the CHARMM36 force field for [Fe₄S₄]²⁺clusters and molecular dynamics simulations of adenosine-5’-phosphosulfate reductase in	22
Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins	22
Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease	22
Synthesis, dielectric properties, molecular docking and ADME studies of pyrrole-3-ones	22
Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants	22
In silico analysis and identification of promising hits against 2019 novel coronavirus 3C-like main protease enzyme	22
In silicoanalysis of antiviral phytochemicals efficacy against Epstein–Barr virus glycoprotein H	21
Molecular docking and dynamic simulation to identify potential phytocompound inhibitors for EGFR and HER2 as anti-breast cancer agents	21
Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors	21
Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2	21
Role of biologically important imidazole moiety on the antimicrobial and anticancer activity of Fe(III) and Mn(II) complexes	21
Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor)	21
An integrative reverse vaccinology, immunoinformatic, docking and simulation approaches towards designing of multi-epitopes based vaccine against monkeypox virus	21
Exploring nature’s bounty: identification ofWithania somniferaas a promising source of therapeutic agents against COVID-19 by virtual screening andin silicoevaluation	21
From COVID-19 to clot: the involvement of the complement system	21
Antimicrobial activity of Plumbago indica and ligand screening of plumbagin against methicillin-resistant Staphylococcus aureus	21
Approach to the mechanism of action of hydroxychloroquine on SARS-CoV-2: a molecular docking study	21