In silico Investigation of Physicochemical, Pharmacokinetic and Toxicological Properties of Hispolon | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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In silico Investigation of Physicochemical, Pharmacokinetic and Toxicological Properties of Hispolon

Author(s): Mohammad Firoz Khan, Sharmin Aktar, Ridwan Bin Rashid, Mohammad A Rashid

Hispolon is a natural phenolic compound possessing diverse biological and pharmacological activity. The purpose of the study was to explore the physicochemical, pharmacokinetic and toxicological properties and to correlate the calculated physicochemical properties with the absorption and distribution profile of hispolon. The physicochemical properties such as acid Dissociation Constant (pKa), Partition Coefficient (logP), Distribution Coefficient (logD), Aqueous Solubility (logS) and Isoelectric Point (pI) of hispolon over the pH range of 0.0-14.0 at 298 K were calculated using MarvinSketch software. The pharmacokinetic and toxicological properties were calculated using online server PreADMET. The calculated physicochemical properties demonstrate that the unionized form of hispolon predominates over the pH of 0.0-8.5 and ionization increases with increasing pH of the solution leading to increase in aqueous solubility and decrease in distribution coefficient. Hispolon showed good Human Intestinal Absorption (HIA) and moderate permeability through Caco-2 and Maden Darby Canine Kidney (MDCK) cell model. Further, hispolon also exhibited moderate CNS activity due to moderate permeability through BBB. However, hispolon acts as an inhibitor of CYP2C19, CYP2C9 and CYP3A4 in phase I reaction and a substrate for UDP-glucuronosyl Transferase (UGT) and sulfotransferase (SULT) in phase II reaction. The toxicological study revealed that hispolon is a mutagenic compound and also showed positive prediction in carcinogenicity test of rat model i.e. non-carcinogenic. Our computed properties may be of assistance for the development of analytical method to assay hispolon or to develop hispolon derivatives with better pharmacokinetic and toxicological profile.


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