The Expected Medical Uses of Saudi Arabia Coffee Constituents Through Computer-Aided Drug Design
Year: 2024
Type: article
Abstract: Background:-In this research work, we have investigated the molecular structure of 17 Arabian coffee flavonoids to identify their potential protein targets using Swiss Target Prediction platform. The obtained results indicated that aldose reductase, carbonic anhydrase II and lymphocyte differentiation antigen CD38 are the primary targets for the tested flavonoids. Methods:-Absorption, distribution, metabolism and excretion predictions were also performed to explore the pharmacokinetic profile of the Arabian coffee flavonoid content. Molecular docking investigations were also performed with aldose reductase, carbonic anhydrase II and lymphocyte differentiation antigen CD38. Results:-It has shown docking scores between -13.07 and -20.20 kcal/mol for aldose reductase, -11.76 to -18.27 kcal/mol for carbonic anhydrase II, and -10.65 to -19.44 kcal/mol for lymphocyte differentiation antigen CD38. Metabolic pathway analysis for Arabian coffee flavonoids predicted potential metabolites of epigallocatechin gallate, delphinidin 3-(6"-malonyl-glucoside), cyanidin-3-O-glucoside and isoquercitrin. Conclusion:-Arabian coffee flavonoids have the potential to be used in the development of medical treatments targeting proteins such as aldose reductase, carbonic anhydrase II and lymphocyte differentiation antigen CD38.
DOI: 10.54940/ms11850723
Authors: Amany Belal, Ahmed Mehany, Amani Elsayed
Institutions: Taif University, Al-Azhar University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4407138745