PHARMACOINFORMATIC EVALUATION OF BIOACTIVE COMPOUNDS FROM ACTINIDIA DELICIOSA: IN SILICO DOCKING AND ADME PROFILING AGAINST APOPTOTIC TARGETS

Abstract

This study aimed to evaluate the in silico molecular docking and ADME (Absorption, Distribution, Metabolism, and Excretion) properties of two bioactive phytocompounds isolated from Actinidia deliciosa: 7-hydroxy-2-(4-hydroxy-3- methoxyphenyl)-4H-chromen-4-one and 3',5'-dihydroxy-2'-(methoxycarbonylmethyl)-phenyl-3,4-dihydroxy benzoate. These compounds were docked with two key apoptotic proteins, Caspase-3 and Beta-Actin, to identify their binding affinity and potential as anti-apoptotic agents. The docking scores and hydrogen bond interactions revealed that the chromenone compound exhibited stronger affinity and interaction than the benzoate compound. Furthermore, ADME analysis confirmed favorable pharmacokinetic properties, including non-carcinogenicity and non-toxicity. This is the first report demonstrating the potential of these compounds as natural therapeutic agents targeting apoptotic proteins through in silico evaluation.