Comparative molecular docking and simulation analysis of molnupiravir and remdesivir with SARS-CoV-2 RNA dependent RNA polymerase (RdRp)

被引：0
|
作者：
Patil, Shashank M. [1 ]
Maruthi, K. R. [2 ]
Bajpe, Shrisha Naik [2 ]
Vyshali, V. M. [3 ]
Sushmitha, S. [3 ]
Akhila, Chagalamari [4 ]
Ramu, Ramith [1 ]
机构：
[1] JSS Acad Higher Educ & Res, Sch Life Sci, Dept Biotechnol & Bioinformat, Mysuru 570015, Karnataka, India
[2] Sri Dharmasthala Manjunatheshwara Coll Autonomous, Dept Biotechnol, Ujire 574240, Karnataka, India
[3] BMS Coll Women, Dept Biotechnol, Bengaluru 560004, Karnataka, India
[4] JSS Acad Higher Educ & Res, JSS Med Coll, Dept Pharmacol, Mysuru 570015, Karnataka, India
来源：
BIOINFORMATION | 2021年 / 17卷 / 11期
关键词：
SARS-CoV-2; RdRp; Molnupiravir; Remdesivir; in silico experiments; molecular docking; molecular dynamics; binding free energy calculations; druglikeliness and pharmacokinetic properties;
D O I：
暂无
中图分类号：
Q [生物科学];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Treatment of SARS-CoV-2 targeting its RNA dependent RNA polymerase (RdRp) is of current interest. Remdesivir has been approved for the treatment of COVID-19 around the world. However, the drug has been linked with pharmacological limitations like adverse effects and reduced efficiency. Nevertheless, recent advancements have depicted molnupiravir as an effective therapeutic agent to target the SARS-CoV-2 RdRp. The drug has cleared both in vitro and in vivo screening. It is in phase-III clinical trial. Nonetheless, there are no data on themolecular binding interaction of molnupiravir with RdRp. Therefore, it is of interest to report the binding interaction of molnupiravir using molecular docking. It is also of interest to show its stability during interaction using molecular dynamics and binding free energy calculations along with drug likeliness and pharmacokinetic properties in comparison with remdesivir.
引用
收藏
页码：932 / 939
页数：8
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