Key result
In-silico molecular docking and 100 ns molecular dynamics simulations identified chasmanthin, malabarolide, menispermacide, tinosporaside, and tinosporinone as promising drug candidates against HAV.
Why the study?
Hepatitis A virus infections are not specifically treated by any medications, necessitating the development of less harmful, more effective, and cost-effective antiviral agents.
In-silico analysis identifies several phytocompounds from Tinospora cordifolia as potential antiviral candidates against the hepatitis A virus.
Potential HAV antivirals identified in silico from Tinospora cordifolia; leaves open therapeutic translation.
The hepatitis A virus (HAV), which causes hepatitis A, is a contagious liver ailment. The infections are not specifically treated by any medications. Therefore, the development of less harmful, more effective and cost-effective antiviral agents are necessary. The present work highlighted the in-silico activity of phytocompounds from tinospora cordifolia against HAV. The binding interaction of HAV with the phytocompounds was analyzed through molecular docking. Molecular docking revealed that chasmanthin, malabarolide, menispermacide, tinosporaside, and tinosporinone compounds bind with HAV more efficiently than other compounds. Further evaluation using 100 ns molecular dynamics simulation, MM/GBSA and free energy landscape indicated that all phytocompounds studied here were found to be most promising drug candidate against hepatitis A virus. Our computational study will encourage promoting in further investigation for in vitro and in vivo clinical trials.Communicated by Ramaswamy H. Sarma
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Moharana et al. (2023) studied Hepatitis A. Phytocompounds from Tinospora cordifolia was evaluated on Binding interaction and stability with Hepatitis A virus. In-silico molecular docking and 100 ns molecular dynamics simulations identified chasmanthin, malabarolide, menispermacide, tinosporaside, and tinosporinone as promising drug candidates against HAV.
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