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Virtual Screening of Potential Phytochemicals against Lung Cancer

Priyanka Maiti1, Mahesha Nand2, Hema Joshi1 and Subhash Chandra1

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

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


Abstract: Non-small cell lung cancer (NSCLC) is the utmost recurrently fatal cancer with very squat survival rate. Targeting the tyrosine kinase domain of epidermal growth factor receptor (EGFR) is a worldwide accepted therapy for abating the disease. The objective of present study is to explore the promising plant derived inhibitors against EGFR tyrosine kinase ATP binding domain by means of in silico approaches. An in-house library of 42 phytochemicals from four different plants namely Acacia nilotica L., Achyranthes aspera, Aervalanata and Aegle tamilnadensis was screened by molecular docking using Autodock Vina software followed by binding energy analysis /scoring by X- Score. Further pharmacological annotations were carried out to check druglikeness and toxicity profile of the molecules by using FAF-Drug3 and admetSAR. Finally, 4 hit phytochemicals were obtained with proficient binding potential against target molecule with good druglikeness properties. The molecules showed well acceptable parameters in terms of toxicity profile which proves their future potential as anti-lung cancer drug candidates.

Key words: Non-small cell lung cancer, EGFR, Docking
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