Molecular Docking And Toxicity Analysis of FDA Approved Drugs And Plant Metabolites Against Potential Biomarkers To Target Human Hepatocellular Carcinoma

Jasbir kaur Simak, Anshul Nigam, ASHWANI SHARMA


Hepatocellular carcinoma (HCC) also known as malignant hepatoma is a severe illness occurring in patients suffering from chronic hepatitis B and hepatitis C. FDA approved drugs for the treatment of HCC including sorafenib, regorafenib, levatinib, cabozantinib, and ramucirumab come with inevitable side effects ranging from diarrhea, fatigue, hand-foot skin reactions, hypertension, blurred vision, and numbness [1]. Other major challenges that aid in the development of prevalent HCC are resistance to FDA approved drugs and diagnosis of HCC at a later stage. Thus, the development of potential biomarkers and drug alternatives is necessary. In our study, we selected two potential biomarkers namely, Bromodomain and PHD finger containing 1 and Transglutaminase 2, 6 FDA-approved drugs and 157 plant compounds and performed docking with the help of AutoDock VINA to predict their binding affinities to the proteins. The top ranked compounds were then subject to toxicity analysis using VEGA QSAR. After analyzing the results, it was found that plant compounds have stronger affinity towards the proteins in comparison to the FDA approved drugs. Abyssinone and Kaempferol were the plant compounds having stronger affinity to BRPF1 and TGM2, respectively. Also it was found that Cepharanthine, was the only plant compound having good affinity to both of the proteins. Moreover, after the toxicity prediction, it was revealed that the top ranking plant compounds were mostly non-mutagenic and non-carcinogenic and active in in vitro micronucleus activity whereas the results varied for each of the FDA approved drug. The purpose of performing molecular docking and toxicity analysis was to understand the affinity of plant compounds and FDA drugs to the two potential biomarkers and analyze their toxicity to find a potential biomarker as well as a potential candidate targeting human hepatocellular carcinoma. This work helped us find potential plant metabolites for treatment of hepatic cancer which are less toxic than FDA drugs.

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kaur et al 2022


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