In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum

Abstract

Fruit epicarp has been found to contain several bioactive compounds which are useful for herbal treatment of several ailments and diseases. The phytochemicals present in C. rostrata epicarp as well as their potential to bind to human proteins and modify their function have not been investigated. This study, therefore, identified the top protein targets of drug-like components of C. rostrata epicarp extract in humans as well as the disease conditions associated with the targets. The identities of constituents of methanol and n-hexane fractions of absolute ethanol extract of C. rostrata epicarp were determined via GCMS analysis. Druglikeness (adherence to Lipinski, Ghose, Veber, Egan, and Muegge filters) and the protein targets of drug-like constituents were determined using SwissADME and SwissTargetPrediction web tools. GCMS analyses revealed the presence of 49 compounds in the n-hexane and methanol fractions. Corynan-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (16E)-, a yohimbine derivative, was abundant (13.33%) in the methanol fraction. The n-hexane fraction was rich in odd-chain fatty acids and phytosterols. Four drug-like compounds were identified in the fractions: (1) Azelaic acid, monoethyl ester; (2) 3-(2-Methoxymethoxyethylidene)-2,2 dimethylbicyclo[2.2.1]heptane; (3) Cyclododecanol, 1-aminomethyl-, and (4) Corynan-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (16E)-. The predicted top protein targets of the drug-like compounds include carbonic anhydrase II, protein-tyrosine phosphatase 1B, sphingosine kinase 1, maltase-glucoamylase, adenosine A2b receptor, P2X purinoceptor 7, MAP kinase p38 alpha, δ-opioid receptor, and alpha-2 adrenergic receptors. Findings show that C. rostrata epicarp contains drug-like phytochemicals with potential against cancer, diabetes, pain and inflammatory diseases, and the extract could have aphrodisiac potential.

Keywords

• Cola rostrata epicarp;
• in-Silico identification; ;
• Drug-like constituents;
• Protein target prediction