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Articles Not Curated - Drugs in silico
Last updated: 2025 May 18
Total hit(s): 1345
S.No.
1
40329514
Integrating immune library probing with structure-based computational design to develop potent neutralizing nanobodies against emerging SARS-CoV-2 variants.
MAbs
2025 Dec
10
1
2
40632195
Computational design and evaluation of low-toxicity saquinavir analogues targeting the catalytic dyad and oxyanion-hole loop of SARS-CoV-2 Mpro: insights from ensemble docking, molecular dynamics, dynamic undocking, and ADMET analysis.
Drug Chem Toxicol
2025 Jul 9
1
3
40628911
ADME analysis, metabolic prediction, and molecular docking of lipoic acid with SARS-CoV-2 Omicron spike protein.
Sci Rep
2025 Jul 8
4.12
1
4
40252899
Discovery of cinnamoyl-flavonoid hybrid derivatives as inhibitors of SARS-CoV-2 M(pro) and anti-inflammatory agents: Experimental and in silico insights into their efficacy against lipopolysaccharide-induced lung injury.
Eur J Pharmacol
2025 Jul 5
3.24
1
5
40619041
Mechanistic insights into the dual anti-COVID-19 and anti-inflammatory actions of Zhengqi tablets.
J Ethnopharmacol
2025 Jul 4
6.8
1
6
40674406
Membrane-wide screening identifies potential tissue-specific determinants of SARS-CoV-2 tropism.
PLoS Pathog
2025 Jul 17
6.18
1
7
40652070
Identification of diagnostic biomarkers and dissecting immune microenvironment with crosstalk genes in the POAG and COVID-19 nexus.
Sci Rep
2025 Jul 12
4.12
1
8
40643983
Conformational Dynamics and Binding Interactions of SARS-CoV-2 Spike Protein Variants: Omicron, XBB.1.9.2, and EG.5.
J Chem Inf Model
2025 Jul 11
4.04
1
9
40596055
Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation, and MMGBSA calculation.
Sci Rep
2025 Jul 1
4.12
1
10
40593736
Human protein interaction networks of ancestral and variant SARS-CoV-2 in organ-specific cells and bodily fluids.
Nat Commun
2025 Jul 1
11.8
1
11
40503682
The mutation rate of SARS-CoV-2 is highly variable between sites and is influenced by sequence context, genomic region, and RNA structure.
Nucleic Acids Res
2025 Jun 6
27.7
1
12
40464176
Potential Inhibitors of SARS-CoV-2 Developed through Machine Learning, Molecular Docking, and MD Simulation.
Med Chem
2025 Jun 3
1
13
40459233
Functional and structural characterization of treatment-emergent nirmatrelvir resistance mutations at low frequencies in the main protease (Mpro) reveals a unique evolutionary route for SARS-CoV-2 to gain resistance.
J Infect Dis
2025 Jun 3
4.73
1
14
40546221
In its very early phases, COVID-19 shifts the associations between alcohol consumption and psychological symptoms in young adults.
Eur Psychiatry
2025 Jun 23
7.6
1
15
40549074
An in-vitro and in-silico approaches in exploring the molecular contact of COVID-19 antiviral drug molnupiravir with human serum albumin: effect of binding on protein structure.
J Comput Aided Mol Des
2025 Jun 23
1
16
40543162
Identification of nsp16 inhibitors of SARS -CoV-2, SARS -CoV-1 and MERS-CoV from FDA-approved drugs using in silico and in vitro methods.
Biomed Pharmacother
2025 Jun 20
3.83
1
17
40553863
Molecular dynamics to explore the neutralizing efficacy and mechanisms of SARS-CoV-2 antibodies against single-point mutations.
Int J Biol Macromol
2025 Jun 17
4.94
1
18
40547706
In Silico Discovery of a Novel Antiviral Scaffold for SARS-CoV2 Targeting the Spike Glycoprotein through the Fatty Acid Binding Pocket.
ACS Omega
2025 Jun 17
2.55
1
19
40517145
Structural adaptability of SARS-CoV-2 Nsp1 with the host network.
Eur Biophys J
2025 Jun 14
1
20
40421686
Myricetin-bound crystal structure of the SARS-CoV-2 helicase NSP13 facilitates the discovery of novel natural inhibitors.
Acta Crystallogr D Struct Biol
2025 Jun 1
1
21
40253909
SARS-CoV-2 NSP2 specifically interacts with cellular protein SmgGDS.
Biochem Biophys Res Commun
2025 Jun 1
2.73
1
22
40466425
Combinatorial chemistry-driven In silico design and computational evaluation of covalent peptidomimetic SARS-CoV-2 main protease inhibitors via structure-based virtual screening and multivariate analysis.
J Mol Graph Model
2025 Jun 1
1.93
1
23
40160515
In silico studies to understand the interactions of flavonoid inhibitor with nsp12-RNA dependent RNA polymerase of SARS-CoV-2 and its homologs.
Biochem Biophys Rep
2025 Jun
1.65
1
24
40522277
Papain-Like Protease of SARS-CoV-2 Induces Intestinal Inflammation via the ISG15 Pathway: Identification of Natural Compound Inhibitors.
J Med Virol
2025 Jun
2.07
1
25
40335518
Exploring the therapeutic potential of Thymus vulgaris ethanol extract: a computational screening for antimicrobial compounds against COVID-19 induced mucormycosis.
Sci Rep
2025 May 7
4.12
1