Molecular Docking of Phytochemicals Targeting GFRs as Therapeutic Sites for Cancer: an In Silico Study

Abstract

Drug delivery in a safe manner is a major challenge in the drug development process. Growth factor receptors (GFRs) are known to have profound roles in the growth and progression of cancerous cells making these receptors a therapeutic target in the effective treatment of cancer. This work focused on exploring bioactive compounds that can target GFRs using in silico method. In this study, 50 bioactive compounds from different plant sources were screened as anticancer agent against GFRs using drug likeness parameters of Lipinski’s rule of five. The molecular docking was performed between phytochemicals and GFRs. Ligands with acceptable drug likeness and binding energy comparable to the standard drugs were further screened to determine their pharmacokinetic activities. This study showed phytochemicals with the binding energy comparable with the standard drugs (Dovitinib and Gefitinib), while ADME, bioactivity score, and bioavailability radar analysis gave further insight on these compounds as potent anticancer agents.

Anticancer potential of phytochemicals from Oroxylum indicum targeting Lactate Dehydrogenase A through bioinformatic approach

“…Computer aided structure-based drug design approach provides a rapid and cost-effective strategy to explore anticancer potential of various natural compounds to develop lead candidates targeting cancer [49] , [50] , [51] . In the current study, 52 phytochemicals from O. indicum were investigated utilizing a structure-based drug design approach to determine their anticancer potential targeting Lactate Dehydrogenase A enzyme in silico.…”

Identification of Phytochemical Inhibitors Targeting VEGFA and TGFBR2 of Cervical Cancer: Insights from Virtual Screening, ADMET and DFT Studies

“…One finding have noticed ajmalicine from R. serpentina was a potential inhibitor against VEGFR2. Some studies also reported that oleanolic acid, Panaxadiol, Ursolic acid, Withaferin A, Hecogenin were potential against GFRs [32] . In addition phytochemicals like Tricyclo (20.8.0.0 (7,16) triacontane, 1 (22), 7(16)‐diepoxy‐ (543764), Adaphostin, Obeticholic acid, Methylphenidate, HFB, Hypophyllanthin, Vitamin E, Clonitazene, Humulane‐1,6‐dien‐3‐ol from Nigella sativa L. seed extract [33] .…”

“…Some studies also reported that oleanolic acid, Panaxadiol, Ursolic acid, Withaferin A, Hecogenin were potential against GFRs. [32] In addition phytochemicals like Tricyclo (20.8.0.0 (7,16) triacontane, 1 (22), 7(16)-diepoxy-(543764), Adaphostin, Obeticholic acid, Methylphenidate, HFB, Hypophyllanthin, Vitamin E, Clonitazene, Humulane-1,6-dien-3-ol from Nigella sativa L. seed extract. [33] Some studies also find that 1-Penten-3-ol, Ethyl benzoate, Methanol, α Cubenene, α Guinea, β Bourbonene, β-Cubebene, Eucalyptol were potential inhibitors against VEGFR.…”

Identification of Potential Phytochemical Inhibitors From Conium maculatum Targeting the Epidermal Growth Factor Receptor in Metastatic Colorectal Cancer via Molecular Docking Analysis

“…The identification of lead compounds based on their toxicological profiles was further analyzed for their bioavailability using the SwissADME web server ( http://www.swisstargetprediction.ch /) [ 23 ]. In order to analyze the lead compound's potential molecular targets, the SwissTargetPrediction web server was utilized; these predictions aid in understanding the compound’s pharmacological activities and their potential therapeutic applications [ 24 ].…”