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25475

Geometrical and Topological Descriptors for Activities Modeling of some Potent Inhibitors against Mycobacterium Tuberculosis: A Genetic Functional Approach

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Physical chemistry

Abstract

Abstract: : Improvement on more potent anti-tuberculosis agents is as a result of emergence of multi-drug resistant strains of M. Tuberculosis. Syntheses of novel compounds are usually by trial approach with lots of errors which is time consuming and expensive. QSAR is a theoretical approach, which has the potential to reduce the aforementioned problem in discovering new potent drugs against M. Tuberculosis. This approach was employed to develop multivariate QSAR model to correlate the chemical structures of the 1,2,4-triazole analogues with their observed activities using a theoretical approach. In order to build the robust QSAR model, the best descriptors that could efficiently predict the activities of the inhibitory agents were selected by employing Genetic Function Approximation (GFA) as a modeling tool. Correlation coefficient (R2) of 0.9142, cross validation coefficient (Q_cv^2) value of 0.8324 and adjusted correlation coefficient (R2 adj) value of 0.8851 were the internal validation test conducted to access the derived model while (R2test) of 0.7495 and Y-randomization Coefficient (cR_p^2) of 0.7334 were the external validation tests to confirmed the robustness of the built model. The proposed QSAR model provides a valuable approach for modification of the lead compound, design and synthesizing of more potent anti-tubercular agents.

DOI

10.21608/ejchem.2019.6296.1531

Keywords

Applicability domain, Genetic Function Approximation, QSAR, tuberculosis, triazole

Authors

First Name

SHOLA

Last Name

ELIJAH ADENIJI

MiddleName

-

Affiliation

BAYERO UNIVERSITY KANO

Email

shola4343@gmail.com

City

-

Orcid

0000-0002-7750-8174

Volume

62

Article Issue

7

Related Issue

6215

Issue Date

2019-07-01

Receive Date

2018-11-20

Publish Date

2019-07-01

Page Start

1,235

Page End

1,247

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_25475.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=25475

Order

6

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Geometrical and Topological Descriptors for Activities Modeling of some Potent Inhibitors against Mycobacterium Tuberculosis: A Genetic Functional Approach

Details

Type

Article

Created At

22 Jan 2023