In Silico Investigation of Phytoconstituents from Indian Medicinal Herb 'Tinospora cordifolia (Giloy)' against SARS-CoV-2 (COVID-19) by Molecular Dynamics Approach
The recent appearance of COVID-19 virus has created a global crisis due to unavailability of any vaccine or drug that can effectively and deterministically work against it. Naturally, different possibilities (including herbal medicines having known therapeutic significance) have been explored by the scientists. The systematic scientific study (beginning with in silico study) of herbal medicines in particular and any drug in general is now possible as the structural components (proteins) of COVID-19 are already characterized. The main protease of COVID-19 virus is $\rm{M^{pro}}$ or $\rm{3CL^{pro}}$ which is a key CoV enzyme and an attractive drug target as it plays a pivotal role in mediating viral replication and transcription. In the present study, $\rm{3CL^{pro}}$ is used to study drug:3CLpro interactions and thus to investigate whether all or any of the main chemical constituents of Tinospora cordifolia (e.g., berberine $\rm{(C_{20}H_{18}NO_{4})}$, $\beta$-sitosterol $\rm{(C_{29}H_{50}O)}$, choline $\rm{(C_{5}H_{14}NO)}$, tetrahydropalmatine $\rm{(C_{21}H_{25}NO_{4})}$ and octacosanol $\rm{(C_{28}H_{58}O))}$ can be used as an anti-viral drug against SARS-CoV-2. The in silico study performed using tools of network pharmacology, molecular docking including molecular dynamics have revealed that among all considered phytochemicals in Tinospora cordifolia, berberine can regulate $\rm{3CL^{pro}}$ protein's function due to its easy inhibition and thus can control viral replication. The selection of Tinospora cordifolia was motivated by the fact that the main constituents of it are known to be responsible for various antiviral activities and the treatment of jaundice, rheumatism, diabetes, etc.
Code (0)
등록된 구현이 없습니다.
Tasks
Molecular DockingSimilar Papers 제목 키워드 기반
On the Inhibition of COVID-19 Protease by Indian Herbal Plants: An In Silico Investigation
COVID-19 has quickly spread across the globe, becoming a pandemic. This disease has a variable impact in different countries depending on their cultural norms, mitigation efforts and health infrastructure. In India, a ma…
In silico identification of potential natural product inhibitors of human proteases key to SARS-CoV-2 infection
Presently, there are no approved drugs or vaccines to treat COVID-19 which has spread to over 200 countries and is responsible for over 3,65,000 deaths worldwide. Recent studies have shown that two human proteases, TMPRS…
Molecular DockingSpecificityNeuromodulators in food ingredients: insights from network pharmacological evaluation of Ayurvedic herbs
The global burden of neurological diseases, the second leading cause of death after heart dis-eases constitutes one of the major challenges of modern medicine. Ayurveda, the traditional Indian medicinal systemenrooted in…
Drug DiscoveryManagementIndoHerb: Indonesia Medicinal Plants Recognition using Transfer Learning and Deep Learning
The rich diversity of herbal plants in Indonesia holds immense potential as alternative resources for traditional healing and ethnobotanical practices. However, the dwindling recognition of herbal plants due to moderniza…
Transfer LearningIdentification of Traditional Medicinal Plant Leaves Using an effective Deep Learning model and Self-Curated Dataset
Medicinal plants have been a key component in producing traditional and modern medicines, especially in the field of Ayurveda, an ancient Indian medical system. Producing these medicines and collecting and extracting the…