In silico molecular docking and physicochemical property studies on effective phytochemicals targeting GPR116 for...

Area of Science:

• Oncology
• Pharmacology
• Computational Biology

Background:

• G protein-coupled receptor 116 (GPR116) is an orphan adhesion receptor implicated in cell adhesion and migration.
• Abnormal GPR116 expression is observed in various cancers, including triple-negative breast cancer (TNBC), a highly aggressive subtype.
• Current TNBC therapies, primarily chemotherapy, face challenges with chemoresistance and lack specific molecular targets.

Purpose of the Study:

• To identify potential drugable natural phytochemical ligands targeting GPR116 for TNBC treatment.
• To explore GPR116 as a therapeutic target for TNBC, addressing the need for novel treatment strategies.
• To investigate the feasibility of using an in silico approach for drug discovery against GPR116.

Main Methods:

• In silico molecular docking was employed to identify natural phytochemicals that bind effectively to GPR116.
• The study analyzed the binding interactions between the best-docked ligands and the active site amino acids of GPR116.
• Pharmacokinetic properties (ADME) of the identified phytochemicals were assessed using Qikprop.

Main Results:

• The molecular docking study successfully identified several natural phytochemicals with high binding affinity to GPR116.
• The pharmacokinetic analysis indicated that these phytochemicals possess favorable ADME properties, comparable to existing chemotherapeutic agents.
• The identified ligands demonstrated potential for targeting GPR116's active site.

Conclusions:

• Natural phytochemicals represent promising candidates for developing novel drugs targeting GPR116 in TNBC.
• This in silico approach provides a foundation for further research and drug design for GPR116-targeted TNBC therapy.
• The findings suggest a potential strategy to overcome chemoresistance in TNBC by targeting GPR116 with phytochemicals.