Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, accounting for approximately 80% of all lung cancer cases. Epidermal growth factor receptor (EGFR) exon-19 deletion mutations are mutations of EGFR most commonly found in (NSCLC). Even though there are many EGFR inhibitor medications on the market, prolonged use of these medications causes resistance. Therefore, the goal of the current study was to screen for possible inhibitors using computer-aided drug design approaches. Initial virtual screening for 31 anti-cancer compounds was performed against the EGFR exon-19 deletion mutated protein. Molecular docking was conducted to understand their affinities compared to the control inhibitor, Gefitinib. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions were performed to assess the pharmacokinetics and safety of the best-performing compounds. The best candidates were further investigated through 100 ns molecular dynamics (MD) simulations to evaluate the stability of the interactions with the target protein. Among all compounds, seven compounds showed higher binding affinity compared to Gefitinib (control drug). Following favorable ADME and toxicity predictions, Epigallocatechin Gallate, Kaempferol, and Apigenin are selected as the top candidates. Finally, 100ns MD simulations revealed stable interactions of these compounds with the EGFR mutant in comparison to Gefitinib. Our findings suggest that these naturally derived compounds could serve as potential therapeutic agents in the treatment of NSCLC. However, further validation through in vitro and in vivo studies is necessary to confirm the efficacy of these compounds.

Non-small cell lung cancer (NSCLC) is the most common type of lung cancer, accounting for approximately 80% of all lung cancer cases. Epidermal growth factor receptor (EGFR) exon-19 deletion mutations are mutations of EGFR most commonly found in (NSCLC). Even though there are many EGFR inhibitor medications on the market, prolonged use of these medications causes resistance. Therefore, the goal of the current study was to screen for possible inhibitors using computer-aided drug design approaches. Initial virtual screening for 31 anti-cancer compounds was performed against the EGFR exon-19 deletion mutated protein. Molecular docking was conducted to understand their affinities compared to the control inhibitor, Gefitinib. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions were performed to assess the pharmacokinetics and safety of the best-performing compounds. The best candidates were further investigated through 100 ns molecular dynamics (MD) simulations to evaluate the stability of the interactions with the target protein. Among all compounds, seven compounds showed higher binding affinity compared to Gefitinib (control drug). Following favorable ADME and toxicity predictions, Epigallocatechin Gallate, Kaempferol, and Apigenin are selected as the top candidates. Finally, 100ns MD simulations revealed stable interactions of these compounds with the EGFR mutant in comparison to Gefitinib. Our findings suggest that these naturally derived compounds could serve as potential therapeutic agents in the treatment of NSCLC. However, further validation through in vitro and in vivo studies is necessary to confirm the efficacy of these compounds.

The goal of this study was to investigate the effects of essential oils and phytochemicals obtained from different plants against SARS-CoV-2 main protease using ADMET profiling, molecular docking, and molecular dynamics simulation.

The goal of this study was to investigate the effects of essential oils and phytochemicals obtained from different plants against SARS-CoV-2 main protease using ADMET profiling, molecular docking, and molecular dynamics simulation.