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

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. Th...

Full description

Bibliographic Details
Main Authors: B. E. Ajayi, B. Oboh, J. B. Minari, A. A. Fatokun
Format: Article
Language:English
Published: Joint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP) 2022-05-01
Series:Journal of Applied Sciences and Environmental Management
Subjects:
Online Access:https://www.ajol.info/index.php/jasem/article/view/227049
_version_ 1827297294326693888
author B. E. Ajayi
B. Oboh
J. B. Minari
A. A. Fatokun
author_facet B. E. Ajayi
B. Oboh
J. B. Minari
A. A. Fatokun
author_sort B. E. Ajayi
collection DOAJ
description 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.
first_indexed 2024-04-24T14:54:06Z
format Article
id doaj.art-fb654fe68c304f66ac55290096057ce0
institution Directory Open Access Journal
issn 2659-1502
2659-1499
language English
last_indexed 2024-04-24T14:54:06Z
publishDate 2022-05-01
publisher Joint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP)
record_format Article
series Journal of Applied Sciences and Environmental Management
spelling doaj.art-fb654fe68c304f66ac55290096057ce02024-04-02T19:46:58ZengJoint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP)Journal of Applied Sciences and Environmental Management2659-15022659-14992022-05-0126510.4314/jasem.v26i5.18In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. ShumB. E. AjayiB. ObohJ. B. MinariA. A. Fatokun 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. https://www.ajol.info/index.php/jasem/article/view/227049Cola rostrata epicarp;in-Silico identification; ;Drug-like constituents;Protein target prediction
spellingShingle B. E. Ajayi
B. Oboh
J. B. Minari
A. A. Fatokun
In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum
Journal of Applied Sciences and Environmental Management
Cola rostrata epicarp;
in-Silico identification; ;
Drug-like constituents;
Protein target prediction
title In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum
title_full In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum
title_fullStr In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum
title_full_unstemmed In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum
title_short In Silico Identification of Protein Targets for Drug-like Compounds from Epicarp Extract of Cola rostrata K. Shum
title_sort in silico identification of protein targets for drug like compounds from epicarp extract of cola rostrata k shum
topic Cola rostrata epicarp;
in-Silico identification; ;
Drug-like constituents;
Protein target prediction
url https://www.ajol.info/index.php/jasem/article/view/227049
work_keys_str_mv AT beajayi insilicoidentificationofproteintargetsfordruglikecompoundsfromepicarpextractofcolarostratakshum
AT boboh insilicoidentificationofproteintargetsfordruglikecompoundsfromepicarpextractofcolarostratakshum
AT jbminari insilicoidentificationofproteintargetsfordruglikecompoundsfromepicarpextractofcolarostratakshum
AT aafatokun insilicoidentificationofproteintargetsfordruglikecompoundsfromepicarpextractofcolarostratakshum