Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study

Khan, Abdul Ashik; Baildya, Nabajyoti; Tk, Dutta; Ghosh, Narendra Nath

doi:10.1016/j.micpath.2021.104762

Cited by 29 publications

(13 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Till now, it is not clear that whether these COVID-19 vaccines can protect against the infection from these new SARS-CoV-2 variants or not (Fontanet et al 2021;Mascola et al 2021). Recently, name of the few drugs e.g., Remdesivir, Hydroxychloroquine, Chloroquine are the topic of discussion to researchers but none of these are potentially efficient against this deadly virus (Baildya et al 2020(Baildya et al , 2021aElfiky 2020;Khan et al 2021;Mandal et al 2021).…”

Section: Introductionmentioning

confidence: 99%

Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies

Baildya

Khan³

et al. 2021

Netw Model Anal Health Inform Bioinforma

Self Cite

View full text Add to dashboard Cite

Outbreak of Coronavirus (SARS-CoV-2) has thrown a big challenge to the globe by snatching millions of human lives from the world. In this study, inhibitory efficiency of ten anti-HIV compounds from different Indian medicinal plant parts have been virtually screened against Mpro, PLpro and RdRp proteins of SARS-CoV-2. The molecular docking study reflected that among these compounds, Proptine (PTP) has the highest binding affinity for the three cases. Introduction of PTP molecules within the binding pocket of these proteins showed a large structural and conformational changes on the structure of proteins which is revealed from molecular dynamics (MD) simulation studies. RMSD, RMSF and analysis of thermodynamic parameters also revealed that PTP makes a huge impact on the structures of the respective proteins which will pave an opportunity for doing advanced experimental research to evaluate the potential drug to combat COVID-19.

show abstract

Section: Introductionmentioning

confidence: 99%

Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies

Baildya

Khan³

et al. 2021

Netw Model Anal Health Inform Bioinforma

Self Cite

View full text Add to dashboard Cite

show abstract

“…Virus protein S binds to the host cell's Angiotensin-Converting Enzyme 2 (ACE2) receptor, allowing virus particles to enter cells. Thus, blocking the ACE2 receptor reveals a potential therapeutic target for drug discovery to prevent the transmissibility of SARS-CoV-2 [12]. Considering that the receptor-binding domain (RBD) is the important region for receptor interaction, antibodies that target conserved epitopes in the RBD also have great potential for the development of highly potent cross-reactive therapeutic agents against the SARS-CoV-2 [13].…”

Section: Introductionmentioning

confidence: 99%

Identification of Potential Antiviral Inhibitors from Hydroxychloroquine and 1,2,4,5-Tetraoxanes Analogues and Investigation of the Mechanism of Action in SARS-CoV-2

Ramos

Borges

Souza

et al. 2022

IJMS

View full text Add to dashboard Cite

This study aimed to identify potential inhibitors and investigate the mechanism of action on SARS-CoV-2 ACE2 receptors using a molecular modeling study and theoretical determination of biological activity. Hydroxychloroquine was used as a pivot structure and antimalarial analogues of 1,2,4,5 tetraoxanes were used for the construction and evaluation of pharmacophoric models. The pharmacophore-based virtual screening was performed on the Molport® database (~7.9 million compounds) and obtained 313 structures. Additionally, a pharmacokinetic study was developed, obtaining 174 structures with 99% confidence for human intestinal absorption and penetration into the blood–brain barrier (BBB); posteriorly, a study of toxicological properties was realized. Toxicological predictions showed that the selected molecules do not present a risk of hepatotoxicity, carcinogenicity, mutagenicity, and skin irritation. Only 54 structures were selected for molecular docking studies, and five structures showed binding affinity (ΔG) values satisfactory for ACE2 receptors (PDB 6M0J), in which the molecule MolPort-007-913-111 had the best ΔG value of −8.540 Kcal/mol, followed by MolPort-002-693-933 with ΔG = −8.440 Kcal/mol. Theoretical determination of biological activity was realized for 54 structures, and five molecules showed potential protease inhibitors. Additionally, we investigated the Mpro receptor (6M0K) for the five structures via molecular docking, and we confirmed the possible interaction with the target. In parallel, we selected the TopsHits 9 with antiviral potential that evaluated synthetic accessibility for future synthesis studies and in vivo and in vitro tests.

show abstract

“…Recently a number of drugs are reported viz. Remdesivir [ 7 , 10 ], Hydroxychloroquine (HCQ) [11] , Chloroquine (CQ) [13] , and natural products of different pant resources [14] , [15] , [16] , [17] , [18] and other RNA virus drugs [19] but none of these are particularly effective for this virus. Hydroxychloroquine in combination with azithromycine was also applied for the treatment of COVID-19 [20] .…”

Section: Introductionmentioning

confidence: 99%

Encapsulated hydroxychloroquine and chloroquine into cyclic oligosaccharides are the potential therapeutics for COVID-19: insights from first-principles calculations

Roy

Das

Roy

et al. 2022

Journal of Molecular Structure

Self Cite

View full text Add to dashboard Cite

Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study

Cited by 29 publications

References 48 publications

Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies

Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies

Identification of Potential Antiviral Inhibitors from Hydroxychloroquine and 1,2,4,5-Tetraoxanes Analogues and Investigation of the Mechanism of Action in SARS-CoV-2

Encapsulated hydroxychloroquine and chloroquine into cyclic oligosaccharides are the potential therapeutics for COVID-19: insights from first-principles calculations

Contact Info

Product

Resources

About