Exploring the Potential of Chromones as Inhibitors of Novel Coronavirus Infection Based on Molecular Docking and Molecular Dynamics Simulation Studies

被引：6
|
作者：
Sharma, Varruchi [1 ]
Panwar, Anil [2 ]
Sankhyan, Atul [3 ]
Ram, Gobind [4 ]
Sharma, Anil Kumar [5 ]
机构：
[1] Sri Gum Gobind Singh Coll, Dept Biotechnol & Bioinformat, Sect 26, Chandigarh, India
[2] CCS Haryana Agr Univ, Coll Basic Sci & Humanities, Dept Mol Biol Biotechnol & Bioinformat, Hisar 125004, Haryana, India
[3] Govt Dent Coll, Dept Publ Hlth Dent, Shimla, India
[4] Layalpur Khalsa Coll, Dept Biotechnol, Jalandhar, Punjab, India
[5] Maharishi Markandeshwar Deemed Univ, Dept Biotechnol, Mullana Ambala 133207, Haryana, India
来源：
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY | 2023年 / 13卷 / 02期
关键词：
COVID-19; Chromone; molecular simulation; SARS-Cov-2; infection; inhibitor; COVID-19;
D O I：
10.33263/BRIAC132.104
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
The COVID-19 has been declared a global pandemic by the WHO. There are no approved drugs to treat the disease in the present scenario, by which there is an urgent need for best-suited antiviral therapy against COVID-19. Natural compounds (Chromone) have a significant effect on treating COVID-19 and other diseases. Chromone compounds can be used as an adjunctive treatment for SARS-CoV-2 infection. Herein, we have applied a bioinformatics approach to check out the lead molecule's binding capabilities to that of H-Bonding with THE 638 and TYR 612, PI Bonding with VAL622 VAL 610 and PRO 295, that interact with specifically defined residues in substrate binding cavity. Further, molecular simulation studies have been performed that revealed that the ligand's binding made the substrate more fluctuating and dynamic. The study affirms that the Chromone may serve as an effective tool to fight COVID-19 disease having promising binding activities.
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页数：8
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