Journal article
Identifying potent inhibitory phytocompounds from Lagerstroemia speciosa against SARS-Coronavirus-2: structure-based virtual screening
Journal of biomolecular structure & dynamics, Vol.42(2), pp.806-818
22/01/2024
PMID: 37170794
Appears in Recent Faculty of Health Publications
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Abstract
The ongoing spillover of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) calls for expedited countermeasure through developing therapeutics from natural reservoirs and/or the use of less time-consuming drug discovery methodologies. This study aims to apply these approaches to identify potential blockers of the virus from the longstanding medicinal herb, Lagerstroemia speciosa, through comprehensive computational-based screening. Nineteen out of 22 L. speciosa phytochemicals were selected on the basis of their pharmacokinetic properties. SARS-CoV-2 Main protease (Mpro), RNA-directed RNA polymerase (RdRp), Envelope viroporin protein (Evp) and receptor-binding domain of Spike glycoprotein (S-RBD), as well as the human receptor Angiotensin-converting enzyme-2 (hACE2) were chosen as targets. The screening was performed by molecular docking, followed by 100-ns molecular dynamic simulations and free energy calculations. 24-Methylene cycloartanol acetate (24MCA) was found as the best inhibitor for both Evp and RdRp, and sitosterol acetate (SA) as the best hit for Mpro, S-RBD and hACE2. Dynamic simulations, binding mode analyses, free energy terms and share of key amino acids in protein-drug interactions confirmed the stable binding of these phytocompounds to the hotspot sites on the target proteins. With their possible multi-targeting capability, the introduced phytoligands might offer promising lead compounds for persistent fight with the rapidly evolving coronavirus. Therefore, experimental verification of their safety and efficacy is recommended.
Details
- Title
- Identifying potent inhibitory phytocompounds from Lagerstroemia speciosa against SARS-Coronavirus-2: structure-based virtual screening
- Creators
- Hanuman Singh Dagur - Indian Institute of Technology HyderabadEsmaeil Behmard - Kermanshah University of Medical SciencesEerappa Rajakumara - Indian Institute of Technology HyderabadEbrahim Barzegari - Kermanshah University of Medical Sciences
- Publication Details
- Journal of biomolecular structure & dynamics, Vol.42(2), pp.806-818
- Publisher
- Taylor & Francis
- Number of pages
- 13
- Grant note
- This work was supported by VC Research and Tech. of KermanshahUniversity of Medical Sciences under Grant number 990998.
- Identifiers
- 991013400559502368
- Copyright
- © 2023 Informa UK Limited, trading as Taylor & Francis Group.
- Academic Unit
- Faculty of Health
- Language
- English
- Resource Type
- Journal article