IN SILICO EVALUATION OF PHARMACOKINETICS, DRUG-LIKENESS AND MEDICINAL CHEMISTRY FRIENDLINESS OF MOMORDICIN1: AN ACTIVE CHEMICAL CONSTITUENT OF MOMORDICA CHARANTIA

Abstract

In the present investigation, an attempt was made to predict pharmacokinetic, toxicity and bioactivity profile of Momordicin1; an active chemical constituent of Momordica charantia, by In-silico methods. In-silico prediction tools were used for prediction of Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET). First, PASS In-Silico tool was used to predict polypharmacological activities of Momardicin1. Second, Swiss ADME was used for prediction of physicochemical properties, lipophilicity, water solubility, pharmacokinetics, drug likeness and medicinal chemistry. Finally, XUNDRUG eMolTox In-Silico tool was used to predict toxicity. Result of PASS prediction tool showed that Momordicin1 can be used as apoptosis inhibitors or anti-neoplastic agent; SWISS ADME result showed that drug can be orally active, cannot cross blood brain barrier and will not have any central nervous system side effect. Bioavailability radar study indicated that Momordicin1 can be considered drug-like as physicochemical properties falls within pink area of radar plot. The lipophilicity was found to be 4.9 indicating Momardicin1 could be orally active, moderate to poor water solubility indicating efforts should be taken to enhance solubility during formulation. Molecule may be effluxed out from GIT or Brain as it is substrate for P-gp. Momordicin1 does not interact with any cytochrome P450 isoform indicating these isoforms may not be involved in biotransformation of this molecule. XUNDRUG In-Silico tool results showed hepatotoxicity and reproduction toxicity potential of Momordicin1. From the present study, it can be concluded that the useful pharmacokinetics, drug-likeness and medicinal chemistry friendliness of momordicin1 suggested that Momordicn1 can be a good drug candidate in future.