In silico screening


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Key Findings
Computational screening of Neem compounds by molecular docking and MD-simulation studies indicates Azadirachta Indica a potential inhibitor against PLpro of SARS-CoV-2.
PMID 33041371
Title Screening of potential drug from Azadiractha Indica (Neem) extracts for SARS-CoV-2 : An insight from molecular docking and MD-simulation studies
Author(s) nameBaildya N, Khan AA, Ghosh NN, Dutta T, Chattopadhyay AP.
Journal J Mol Struct
Impact factor2.19
Citation count1
Date of publishing2021 Mar 5
Virulence protein factor Nsp1 was targeted by in silico virtual screening of ligand libraries. Molecular docking simulations of the top6 screened ligands with Nsp1 were used and the ligand-Nsp1 complexes were subjected to molecular dynamics simulations to analyze the behaviours of the ligands in a virtual cell
PMID 33612076
Title Identification of the binding interactions of some novel antiviral compounds against Nsp1 protein from SARS-CoV-2 (COVID-19) through high throughput screening.
Author(s) nameChowdhury N, Bagchi A.
Journal J Biomol Struct Dyn
Impact factor3.22
Citation count1
Date of publishing2021 Feb 22
Computational screening of 84 renin inhibitors by molecular docking and MD-simulation studies indicates remikiren (Ro 425892) of HoffmannLa Roche can be repurposed against the main protease SARS-CoV-2.
PMID 33370597
Title Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study
Author(s) nameRefaey RH, El-Ashrey MK, Nissan YM.
Journal Virology
Impact factor2.819
Citation count1
Date of publishing2021 Feb
Virtual screening of 22 plant bioactive compounds from Azadirachta indica, Mangifera indica, and Moringa oleifera using molecular docking techniques and ADMET studies show top 5 compounds (kaempferol, mangiferin, myrecitin, nimbolide, and quercetin) against SARS-CoV-2 Mpro
PMID 33437230
Title In-silico analysis of the inhibition of the SARS-CoV-2 main protease by some active compounds from selected African plants
Author(s) nameUmar HI, Josiah SS, Saliu TP, Jimoh TO, Ajayi A, Danjuma JB.
Journal J Taibah Univ Med Sci
Impact factor
Citation count1
Date of publishing2021 Jan 6
Computational screening of 415 phytochemicals and microbial secondary metabolites by absorption, distribution, metabolism, and excretion (ADME) pharmacokinetics and molecular docking studies indicates putaminoxin B and D, jasmonic acid and jasmonic methyl ester a potential inhibitor against the main protease of SARS-CoV-2
PMID 33069672
Title ADMET profile and virtual screening of plant and microbial natural metabolites as SARS-CoV-2 S1 glycoprotein receptor binding domain and main protease inhibitors
Author(s) namePadhi S, Masi M, Chourasia R, Rajashekar Y, Rai AK, Evidente A.
Journal Eur J Pharmacol
Impact factor3.24
Citation count2
Date of publishing2021 Jan 5
Computational screening of 400 compounds from Medicines from Malaria Venture Malaria box by molecular docking and MD-simulation studies indicates three Malaria_box (MB) compounds (MB_241, MB_250,MB_266 MB) the best inhibitor against Mpro of SARS-CoV-2
PMID 33131721
Title Screening Malaria-box compounds to identify potential inhibitors against SARS-CoV-2 M pro, using molecular docking and dynamics simulation studies
Author(s) nameAhamad S, Kanipakam H, Birla S, Ali MS, Gupta D.
Journal Eur J Pharmacol
Impact factor3.24
Citation count1
Date of publishing2021 Jan 5
Virtual screening of 2985 FDA approved drugs using in silico methods revealed 5 potential compounds (Alvesco, troglitazone, avodart, dihydroergotoxine, and fluspirilene) against SARS-CoV-2 NSP9.
PMID 33491573
Title Exploring potential inhibitor of SARS-CoV2 replicase from FDA approved drugs using insilico drug discovery methods
Author(s) nameChandra A, Gurjar V, Ahmed MZ, Alqahtani AS, Qamar I, Singh N.
Journal J Biomol Struct Dyn
Impact factor3.22
Citation count1
Date of publishing2021 Jan 25
1.Study was based on genomic homology of SARS-CoV and SARS-CoV-2. 2.The model was utilized in a screening procedure for identifying new inhibitory molecules against SARS-CoV-2 PLpro, based on GRL0617, a confirmed inhibitor of the enzyme from SARS-CoV. 3.ZINC387735 is a recently reported inhibitor of SARS-CoV-2 PLpro and was recommended to be further investigated for their potential as suppressors of PLpro enzyme of SARS-CoV-2, and for inhibiting the virus replication.
PMID 33350309
Title In silico exploration of novel protease inhibitors against coronavirus 2019 (COVID-19)
Author(s) nameJamalan M, Barzegari E, Gholami-Borujeni F.
Journal J Proteome Res
Impact factor3.8
Citation count1
Date of publishing2021 Jan 1
In this study, three candidates with the potential to destabilize the SP-ACE2 complex are reported. Through molecular docking, 147 drugs were evaluated and their possible binding sites in the interface region of the SP-ACE2 complex and the SP of SARS-CoV-2 were identified.
PMID 33520633
Title In-silico drug repurposing study: Amprenavir, enalaprilat, and plerixafor, potential drugs for destabilizing the SARS-CoV-2 S-protein-angiotensin-converting enzyme 2 complex
Author(s) nameBuitrón-González I, Aguilera-Durán G, Romo-Mancillas A.
Journal Results Chem
Impact factor
Citation count1
Date of publishing2021 Jan
Computational screening of 19 different inhibitor molecules by Molecular docking,drug-like and ADMETprediction indicates HIV protease, anti-inflammatory and antibiotic inhibitors are potential lead drug molecules against spike protein and antimalarial drugs show less binding affinity against spike protein.
PMID 33152616
Title Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus
Author(s) namePrashantha CN, Gouthami K, Lavanya L, Bhavanam S, Jakhar A, Shakthiraju RG, Suraj V, Sahana KV, Sujana HS, Guruprasad NM, Ramachandra R.
Journal J Mol Graph Model
Impact factor1.93
Citation count1
Date of publishing2021 Jan
Virtual screening of 931,17,404 compounds using molecular docking, molecular dynamics and ADME studies reveal top 11 compounds as a potential inhibitor against SARS-CoV-2 Mpro. Pubchem44326934 showed the druglike properties and could be a potent inhibitor of Mpro.
PMID 33457495
Title In silico exploration of novel protease inhibitors against coronavirus 2019 (COVID-19)
Author(s) nameAghaee E, Ghodrati M, Ghasemi JB.
Journal Inform Med Unlocked
Impact factor2.11
Citation count1
Date of publishing2021
In silico studies by virtual screening, molecular docking and molecular dynamics techniques indicating choline can be an inhibitor for SARS-CoV-2 3CLpro protease
PMID 33041350
Title Neuroprotective immunity by essential nutrient "Choline" for the prevention of SARS CoV 2 infections: An in silico study by molecular dynamics approach
Author(s) nameChowdhury P, Pathak P.
Journal Chem Phys Lett
Impact factor1.92
Citation count1
Date of publishing2020 Dec 16
Present study was aimed to target SARS-CoV-2 S-RBD with novel bioactive compounds to retrieve potential candidates that could serve as anti-coronavirus disease 2019 drugs.
PMID 33041407
Title Promising terpenes as SARS-CoV-2 spike receptor-binding domain (RBD) attachment inhibitors to the human ACE2 receptor: Integrated computational approach
Author(s) nameMuhseen ZT, Hameed AR, Al-Hasani HMH, Tahir Ul Qamar M, Li G.
Journal J Mol Liq
Impact factor4.85
Citation count4
Date of publishing2020 Dec 15
The main protease (Mpro) is a target towards discovery of drugs to treat COVID-19 because of its key role in virus replication.Using HTVS and ligand docking, we identified Isavuconazonium, a ketoamide inhibitor (a-KI) and Pentagastrin as the top 3 molecules (Lig13b as the benchmark) based on docking energy.Binding is driven by a variety of non-bonded interaction, including polar bonds, H-bonds, van der Waals and salt bridges. The free energy of binding between the top three ligands and the receptor, in comparison with the benchmark ligand (Lig13b) was done using the MM/GBSA algorithm.
PMID 32920239
Title Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 -ketoamide derivative and Pentagastrin: An in-silico drug discovery approach
Author(s) nameAchilonu I, Iwuchukwu EA, Achilonu OJ, Fernandes MA, Sayed Y.
Journal J Mol Graph Model
Impact factor1.93
Citation count2
Date of publishing2020 Dec
In-silico models of Nsp13 helicase and nsp14 were generated using comparative homology modelling. The structures were validated and then used for virtual screening of pre-existing, FDA approved antiviral drugs.This was done to verify that these drugs could be repurposed to be used against SARS-CoV-2 infection.
PMID 32875166
Title In silico structure modelling of SARS-CoV-2 Nsp13 helicase and Nsp14 and repurposing of FDA approved antiviral drugs as dual inhibitors
Author(s) nameGurung AB.
Journal Gene Rep
Impact factor0.61
Citation count5
Date of publishing2020 Dec
3 compounds were selected for computational studies to gain a deep insight into their binding mode, mechanism of molecular interaction, and ADMET analysis. The structural/functional conservation of SARS-CoV, MERS-CoV, and SARS-CoV-2 revealed strikingly similar conformations of active site residues. The present study lacks in silico binding mode validation, the structural evidence obtained from this computational study has surfaced the way in the designing of pan-PLpro based inhibitors as broad-spectrum antiviral agents.
PMID 32874702
Title Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches.
Author(s) nameAlamri MA, Tahir Ul Qamar M, Mirza MU, Alqahtani SM, Froeyen M, Chen LL.
Journal J Pharm Anal
Impact factor4.84
Citation count4
Date of publishing2020 Dec
Computational screening of 10246 drugs from DrugBank using QSAR model, docking, molecular dynamics analyses and MM-PBSA calculations indicates levothyroxine, amobarbital and ABP-700 are the best potential inhibitors of the SARS-CoV-2 Mpro.
PMID 33172092
Title Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 Mpro Protease
Author(s) nameTejera E, Munteanu CR, López-Cortés A, Cabrera-Andrade A, Pérez-Castillo Y.
Journal Molecules
Impact factor3.01
Citation count1
Date of publishing2020 Nov 6
Virtual screening of 970 000 chemical compounds against the ATP-binding site to identify potential inhibitors indicates two of the top drug hits (Cepharanthine,Lumacaftor) have significant activity in inhibiting purified recombinant SARS-CoV-2 helicase.
PMID 33052685
Title Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase
Author(s) nameWhite MA, Lin W, Cheng X.
Journal J Phys Chem Lett
Impact factor7.33
Citation count2
Date of publishing2020 Nov 5
Virtual screening strategy by targeting Mpro against a library of commercially available compounds(500) to identify potential inhibitors
PMID 33226303
Title Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors
Author(s) nameUniyal A, Mahapatra MK, Tiwari V, Sandhir R, Kumar R.
Journal J Biomol Struct Dyn
Impact factor3.22
Citation count2
Date of publishing2020 Nov 23
Computational screening of 1528 anti-HIV compounds by sequence alignment between 3CLpro of SARS-CoV-2 and avian coronavirus followed by machine learning predictive model, drug-likeness screening, molecular docking and molecular dynamics simulation which resulted in 2 compounds as potential hits against 3CLpro.
PMID 33230180
Title Virtual screening of anti-HIV 1 compounds against SARS-CoV-2 : machine learning modelling, chemoinformatics and molecular dynamics simulation based analysis
Author(s) nameNand M, Maiti P, Joshi T, Chandra S, Pande V, Kuniyal JC, Ramakrishnan MA.
Journal Sci Rep
Impact factor4.12
Citation count1
Date of publishing2020 Nov 23
Virtual screening of 409 compounds by using structure based drug design, pharmacophore modelling, docking and molecular dynamics simulation approach identified five potential inhibitors of SARS-CoV-2 Mpro.
PMID 33210561
Title Structure-based identification of potential SARS-CoV-2 main protease inhibitors
Author(s) nameKhan S, Fakhar Z, Hussain A, Ahmad A, Jairajpuri DS, Alajmi MF, Hassan MI.
Journal J Biomol Struct Dyn
Impact factor3.22
Citation count1
Date of publishing2020 Nov 19
The study identifies three antiviral and three phytochemicals from available antiviral drugs and also from natural compounds that can be best target against RNA-dependent RNA-polymerase (Pol/RdRp) protein of SARS-CoV-2. This was further evaluated by molecular dynamics studies.
PMID 33200678
Title Computational investigation for identification of potential phytochemicals and antiviral drugs as potential inhibitors for RNA-dependent RNA polymerase of COVID-19
Author(s) nameSingh J, Malik D, Raina A.
Journal J Biomol Struct Dyn
Impact factor3.22
Citation count1
Date of publishing2020 Nov 17
A comprehensive in silico methodology to identify potent antiviral leads, protective antigens and diagnostic markers against SARS-CoV-2 N protein. Findings of this study may promote the discovery of new antiviral drugs and vaccination strategies against this high priority virus.
PMID 33199930
Title A computational study to disclose potential drugs and vaccine ensemble for COVID-19 conundrum
Author(s) nameAhmad S, Waheed Y, Ismail S, Abbasi SW, Najmi MH.
Journal J Mol Liq
Impact factor4.85
Citation count2
Date of publishing2020 Nov 10
Computational screening of more than 3800 FDA-approved drugs against RBD S1-ACE2 interface by flexible ligand docking, ADME property calculations, and protein-ligand interaction maps indicate silodosin a good inhibitor of spike protein.
PMID 33103586
Title High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein
Author(s) nameAwad IE, Abu-Saleh AAA, Sharma S, Yadav A, Poirier RA.
Journal J Biomol Struct Dyn
Impact factor3.22
Citation count1
Date of publishing2020 Oct 25
In silico screening 4,000 compounds including approved drugs and natural products and inhibitory assay performed against furin (proprotein convertase), an anti-parasitic drug, diminazene, shows the highest inhibition effects.
PMID 33043282
Title Furin: A Potential Therapeutic Target for COVID-19
Author(s) nameWu C, Zheng M, Yang Y, Gu X, Yang K, Li M, Liu Y, Zhang Q, Zhang P, Wang Y, Wang Q, Xu Y, Zhou Y, Zhang Y, Chen L, Li H.
Journal iScience
Impact factor4.447
Citation count11
Date of publishing2020 Oct 23