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Molecular Docking of Microorganism-Derived Compounds Targeting ErbB1 Protein Involved in Non-Small Cell Lung Cancer

Mahesha Nand1, Priyanka Maiti2, Subhash Chandra2,and Veena Pande1

1. Department of Biotechnology, Kumaun University, Bhimtal Campus Bhimtal, Uttarakhand, India

2.Department of Botany, Kumaun University, S.S.J Campus, Almora, Uttarakhand, India


Abstract: Severalmicroorganism-derivedcompounds are well known for selective anti-cancer effects. Worldwide, the number of new lung cancer cases exceeds a million per year.Human epidermal growth factor receptor-2/ErbB2 is an important target to develop inhibitors against non-small cell lung cancers (NSCLC). Consequently, the present study aims to screen potent anti-lung cancer compounds from microorganism sources by applying computational approaches. About 200 compounds from adifferent microorganism (Fungi, Algae, and Bacteria etc.) were screened for their inhibitory property against ErbB2 by molecular Docking using AutoDock Vina. The results showed five hit compounds namely Didemnin, Actinomycin D, Daunomycin, Squalamine and Epirubicin with high negative binding energy -11.1, -13.6, -11.8, -10.3, -10.7 kcal/mol respectively as compared with reference ligand AFN941 (-10.8 kcal/mol). After that screened compounds were checked in silico for their acute rat and rodent toxicity by the help of online GUSAR server. All five screened molecules showed acceptable LD50 value and resides in applicability domain (AD). Four compounds that are Didemnin, Actinomycin D, Daunomycin and Squalamine exhibited less ecotoxicity in Environmental toxicity prediction server. Therefore it is concluded that above five significant hit compounds could be produced at mass level using microorganism and also be used to develop novel drugs for thetreatment of lung cancer.

Key words: NSCLC, ErbB2 inhibitors, LD50, docking, binding affinity, environmental toxicity, rats and rodent toxicity.
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