Molecules, Vol. 28, Pages 1117: In Silico Study on the Interactions, Molecular Docking, Dynamics and Simulation of Potential Compounds from Withania & nbsp;somnifera (L.) Dunal Root against Cancer by Targeting KAT6A

Molecules, Vol. 28, Pages 1117: In Silico Study on the Interactions, Molecular Docking, Dynamics and Simulation of Potential Compounds from Withania somnifera (L.) Dunal Root against Cancer by Targeting KAT6A Molecules doi: 10.3390/molecules28031117 Authors: Sanjay H. Deshpande Abdullatif Bin Muhsinah Zabin K. Bagewadi Gireesh M. Ankad Mater H. Mahnashi Deepak A. Yaraguppi Ibrahim Ahmed Shaikh Aejaz Abdullatif Khan Harsha V. Hegde Subarna Roy Cancer is characterized by the abnormal development of cells that divide in an uncontrolled manner and further take over the body and destroy the normal cells of the body. Although several therapies are practiced, the demand and need for new therapeutic agents are ever-increasing because of issues with the safety, efficacy and efficiency of old drugs. Several plant-based therapeutics are being used for treatment, either as conjugates with existing drugs or as standalone formulations. Withania somnifera (L.) Dunal is a highly studied medicinal plant which is known to possess immunomodulatory activity as well as anticancer properties. The pivotal role of KAT6A in major cellular pathways and its oncogenic nature make it an important target in cancer treatment. Based on the literature and curated datasets, twenty-six compounds from the root of W. somnifera and a standard inhibitor were docked with the target KAT6A using Autodock vina. The compounds and the inhibitor complexes were subjected to molecular dyn...
Source: Molecules - Category: Chemistry Authors: Tags: Article Source Type: research