2023, Vol: 3
3Current Volume Online FirstArchiveAims and ScopeAbstracting & IndexingMost Accessed ArticlesMost Downloaded ArticlesMost Cited Articles

Research Article 
DSP. 2022; 2(0): 15-39


Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein

Doni Dermawan, Ireno Mega Putera Demmangngewa.

Abstract
The recent outbreak of the COVID-19 pandemic has affected more than 200 countries and, according to recent WHO estimates, resulted in nearly 5 million death worldwide. Several studies have confirmed that severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) utilizes angiotensin-converting enzyme 2 (ACE2) for host cell entry. This study aims to identify the most favorable potential drug against SARS-CoV-2 using a bioinformatics approach. Molecular docking, 3D structure-based pharmacophore modeling, and molecular dynamics simulation were employed to identify the molecular interactions of potential drugs against SARS-CoV-2 spike (S) protein. The absorption, distribution, metabolism, and excretion (ADME) parameters, toxicity, and drug-likeness properties of the ligands were also predicted. The analysis involved approved, clinical trial, and pre-clinical trial drugs and indicate that the most promising agents for each group are Stanozolol CPI-0610, and RS-PPCC, respectively. These ligands also interact with the key residues at the binding site of the spike protein, namely, Gly339, Asn343, Val367, and Ser373. The ADME and drug-likeness values also supported the drug-like nature of these molecules. In conclusion, these molecules are worth being proposed for further in vitro and in vivo studies against SARS-CoV-2.

Key words: ADME, Molecular docking, Molecular dynamics, Pharmacophore modeling, SARS‐CoV‐2


 
ARTICLE TOOLS
Abstract
PDF Fulltext
How to cite this articleHow to cite this article
Citation Tools
Related Records
 Articles by Doni Dermawan
Articles by Ireno Mega Putera Demmangngewa
on Google
on Google Scholar

How to Cite this Article
Pubmed Style

Dermawan D, Demmangngewa IMP. Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. DSP. 2022; 2(0): 15-39.

Web Style

Dermawan D, Demmangngewa IMP. Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. https://www.journaldsp.com/?mno=39639 [Access: December 05, 2023].

AMA (American Medical Association) Style

Dermawan D, Demmangngewa IMP. Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. DSP. 2022; 2(0): 15-39.


Vancouver/ICMJE Style

Dermawan D, Demmangngewa IMP. Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. DSP. (2022), [cited December 05, 2023]; 2(0): 15-39.


Harvard Style

Dermawan, D. & Demmangngewa, . I. M. P. (2022) Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. DSP, 2 (0), 15-39.


Turabian Style

Dermawan, Doni, and Ireno Mega Putera Demmangngewa. 2022. Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. DRUG SCIENCE & PHARMACY, 2 (0), 15-39.


Chicago Style

Dermawan, Doni, and Ireno Mega Putera Demmangngewa. "Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein." DRUG SCIENCE & PHARMACY 2 (2022), 15-39.


MLA (The Modern Language Association) Style

Dermawan, Doni, and Ireno Mega Putera Demmangngewa. "Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein." DRUG SCIENCE & PHARMACY 2.0 (2022), 15-39. Print.


APA (American Psychological Association) Style

Dermawan, D. & Demmangngewa, . I. M. P. (2022) Potential Drugs-Repurposing Employing Molecular Simulations for Inhibitors of the SARS-CoV-2 Spike (S) Protein. DRUG SCIENCE & PHARMACY, 2 (0), 15-39.


Author LoginReviewer LoginAbout PublisherEditorial PoliciesPeer Review PolicyPublication Ethics and Publication Malpractice StatementPlagiarism PolicyProtection of Research Participants (Statement On Human And Animal Rights)Privacy PolicyCorrections, Retractions & Expressions of ConcernSelf-Archiving PoliciesTerms of Use

About DRUG SCIENCE & PHARMACY

ABOUT JOURNAL An international, peer-reviewed, open access journal that spans the spectrum of drug, science and pharmacy including drug design and deve ... Read more.



For best results, please use Internet Explorer or Google Chrome.

Contact Information


Editor-in-Chief

Drug Science & Pharmacy (DSP)

Email: eicdsp@gmail.com