In Silico Screening of Leguminosae Phytochemicals as Potential Inhibitors of Lung Cancer: A Structure-Based Multi-Targeted Molecular Docking Analysis

Abstract

About half of the chemotherapeutic drugs are naturally occurring anticancer compounds which are available in the market to date. In silico virtual screening for new anti-cancer drug discovery is a cost-effective method as compared to traditional drug synthesis. From Leguminosae family 144 phytochemicals which were screened from the Dictionary of Natural Products (DNP) undergo molecular docking in comparison to approved drugs Gemcitabine, osimertinib, and Nintedanib against targeted proteins EGFR, BRAF, and KRAS. Only five phytochemicals are 2-Pyrrolecarboxylate, O-(3, 5-Dihydroxy-4-methoxy benzoyl), ?-Aldotripiperideine, O8-(2-Pyrrolecarbonyl), and Benzoyl with high docking scores were selected for further studies based on ADMET lab. In this article, phytochemicals that can inhibit protein growth causing lung cancer were screened and selected by using molecular docking or ADME analysis. In silico ADME studies of these selected phytochemicals suggest that 2-Pyrrolecarboxylate, O-(3,5-Dihydroxy-4-methoxy benzoyl), and O8-(2-Pyrrolecarbonyl) are completely safe, non-toxic, non-carcinogenic, non GERG blocker, do not cause liver injury and have high excretion rate and can be taken for further in vivo and in vitro studies to discover new chemotherapy against lung cancer.