Exploring the Binding Profiles of Natural Compounds and BTK Inhibitors: A Docking and Electrostatic Study

Abstract

Alessandro Careglio

Bruton's tyrosine kinase (BTK) is a cytoplasmic, non-receptor protein tyrosine kinase crucial in B-cell signaling and a key target for treating hematological malignancies and inflammatory diseases. This study investigates the interactions between natural compounds and BTK inhibitors using computational docking and electrostatic complementarity analyses. We performed in silico docking studies with Flare Cresset, comparing known BTK inhibitors with compounds from various natural sources. Results indicate several natural compounds exhibit significant binding scores to BTK, suggesting potential as BTK modulators. Notably, Hypericum compounds showed high affinity for serum albumin, potentially leading to drug displacement. Additionally, quinone and anthraquinone compounds from species like St. John's wort, Rumex, and aloe demonstrated promising interactions with BTK. This research provides insights into natural compounds as potential BTK modulators and highlights the importance of considering drug-herb interactions. It also underscores the need for further experimental studies to validate these findings and explore their therapeutic potential.

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