Antiviral Activity, Pharmacoinformatics, Molecular Docking, and Dynamics Studies of Azadirachta indica Against Nipah Virus by Targeting Envelope Glycoprotein: Emerging Strategies for Developing Antiviral Treatment.

Autor: Saha O; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Siddiquee NH; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Akter R; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Sarker N; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Bristi UP; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Sultana KF; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Remon SLR; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Sultana A; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Shishir TA; Department of Mathematics and Natural Sciences, BRAC University, Dhaka, Bangladesh., Rahaman MM; Department of Microbiology, University of Dhaka, Dhaka, Bangladesh., Ahmed F; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Hossen F; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Amin MR; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh., Akter MS; Department of Microbiology, Noakhali Science and Technology University, Noakhali, Bangladesh.; Faculty of Medicine & Dentistry, University of Alberta, Edmonton, AB, Canada.
Jazyk: angličtina
Zdroj: Bioinformatics and biology insights [Bioinform Biol Insights] 2024 Jul 27; Vol. 18, pp. 11779322241264145. Date of Electronic Publication: 2024 Jul 27 (Print Publication: 2024).
DOI: 10.1177/11779322241264145
Abstrakt: The Nipah virus (NiV) belongs to the Henipavirus genus is a serious public health concern causing numerous outbreaks with higher fatality rate. Unfortunately, there is no effective medication available for NiV. To investigate possible inhibitors of NiV infection, we used in silico techniques to discover treatment candidates in this work. As there are not any approved treatments for NiV infection, the NiV-enveloped attachment glycoprotein was set as target for our study, which is responsible for binding to and entering host cells. Our in silico drug design approach included molecular docking, post-docking molecular mechanism generalised born surface area (MM-GBSA), absorption, distribution, metabolism, excretion/toxicity (ADME/T), and molecular dynamics (MD) simulations. We retrieved 418 phytochemicals associated with the neem plant ( Azadirachta indica ) from the IMPPAT database, and molecular docking was used to ascertain the compounds' binding strength. The top 3 phytochemicals with binding affinities of -7.118, -7.074, and -6.894 kcal/mol for CIDs 5280343, 9064, and 5280863, respectively, were selected for additional study based on molecular docking. The post-docking MM-GBSA of those 3 compounds was -47.56, -47.3, and -43.15 kcal/mol, respectively. As evidence of their efficacy and safety, all the chosen drugs had favorable toxicological and pharmacokinetic (Pk) qualities. We also performed MD simulations to confirm the stability of the ligand-protein complex structures and determine whether the selected compounds are stable at the protein binding site. All 3 phytochemicals, Quercetin (CID: 5280343), Cianidanol (CID: 9064), and Kaempferol (CID: 5280863), appeared to have outstanding binding stability to the target protein than control ribavirin, according to the molecular docking, MM-GBSA, and MD simulation outcomes. Overall, this work offers a viable approach to developing novel medications for treating NiV infection.
Competing Interests: The author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.
(© The Author(s) 2024.)
Databáze: MEDLINE
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