In silico investigation and MD simulations of phytochemicals of C. wightii against dengue targets NS5 and E protein

被引：0
作者：
Jain P. [1 ]
Singh Y. [1 ]
Kumari R. [1 ]
机构：
[1] Department of Chemistry & Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida
来源：
Vegetos | 2024年 / 37卷 / 3期
关键词：
Commiphora wightti; Docking; Drug likeness; MD simulation; Toxicity;
D O I：
10.1007/s42535-023-00658-6
中图分类号：
学科分类号：
摘要：
Dengue fever continues to be a global issue which does not have a specific remedy. Many different types of studies have recently been carried out in order to find a potential treatment for the dengue virus using natural resources. Commiphora wightti plant is also one such medicinal plants that has been reported to have potential antiviral activity in the treatment of many viral diseases. An in silico molecular binding study is conducted on a library of 52 bioactive compounds of Commiphora wightti against dengue virus protein targets, E protein (PDB ID: 3UZV) and NS5 methyl transferase (PDB ID: 2J7U). The molecular docking results showed that the Commipherin (− 8.2 kcal/mol) and Myrrhanone B (− 8.0 kcal/mol) have excellent binding affinity with NS5 methyl transferase while Myrrhanone A acetate (− 11.8 kcal/mol) and Myrrhanone B (− 11.1 kcal/mol) showed it for E-protein target. From the best ten selected phytoconstituents, three have followed the Lipinski’s rule and showed good drug likeness score and also satisfied all the ADME and toxicity analysis criteria, viz. Myrrhanone B (14), (13E, 17E,21E)-8-Polypoda-13,17,21-triene-3-18-diol (22) and Guggul sterol- Y (37) which were persuaded for Molecular dynamic simulations to find out new potential drug candidate against DENV. Stability of the Myrrhanone B (14)-NS5 complex was found maximum with RMSD value of 0.2nm. But on the basis of RMSF, Rg and no. of hydrogen bonds, molecule no. 37 (Guggulsterol-Y) and 22 ((13E, 17E,21E)-8-Polypoda-13,17,21-triene-3-18-diol) were found most suitable NS5 inhibitor with considerable RMSD. Rg values of NS5-22 and NS5-37 is scattered between 2.2 nm to 2.3 nm. These phytochemicals have shown significant potential of a therapeutic in In-silico studies and further in vitro and in vivo validation of the results is needed in view of finding potential therapeutic agent against Dengue Virus. Graphical Abstract: (Figure presented.) © The Author(s) under exclusive licence to Society for Plant Research 2023.
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页码：1166 / 1184
页数：18
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