QSAR study on diketo acid and carboxamide derivatives as potent HIV-1 integrase inhibitor

Arodola Olayide Adebimpe; Radha Charan Dash; Mahmoud E.S. Soliman

doi:10.2174/1570180811666131217003010

QSAR study on diketo acid and carboxamide derivatives as potent HIV-1 integrase inhibitor

Arodola Olayide Adebimpe, Radha Charan Dash, Mahmoud E.S. Soliman

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

Herein, we present a validated predictive QSAR model to provide more insight into the relationship between the molecular properties of diketo acid and carboxamide derivatives as well as HIV-I integrase inhibition. A set of 40 diketo acid and carboxamide derivatives possessing integrase inhibitory activity was subjected to 2D-QSAR using Discovery studio V3.5. The QSAR results presented here were based on a genetic function algorithm (GFA) approach. Logarithmic inverse values of ICM₅₀ (μM) were taken as the dependent variables, and physicochemical parameters were taken as the independent variable. A suitable set of molecular descriptors was calculated using GFA approach (max 500 generations). Results showed that radius of gyration, Zagreb index, Wiener index and minimized energy are statistically significant with the correlation coefficient value of 0.820 and play an important role in HIV-1 integrase inhibition.

Original language	English (US)
Pages (from-to)	618-627
Number of pages	10
Journal	Letters in Drug Design and Discovery
Volume	11
Issue number	5
DOIs	https://doi.org/10.2174/1570180811666131217003010
State	Published - Jun 2014
Externally published	Yes

Keywords

2D-QSAR
Carboxamide
Diketo acid
GFA
Integrase inhibitor

ASJC Scopus subject areas

Molecular Medicine
Pharmaceutical Science
Drug Discovery

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.2174/1570180811666131217003010

Cite this

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title = "QSAR study on diketo acid and carboxamide derivatives as potent HIV-1 integrase inhibitor",

abstract = "Herein, we present a validated predictive QSAR model to provide more insight into the relationship between the molecular properties of diketo acid and carboxamide derivatives as well as HIV-I integrase inhibition. A set of 40 diketo acid and carboxamide derivatives possessing integrase inhibitory activity was subjected to 2D-QSAR using Discovery studio V3.5. The QSAR results presented here were based on a genetic function algorithm (GFA) approach. Logarithmic inverse values of ICM50 (μM) were taken as the dependent variables, and physicochemical parameters were taken as the independent variable. A suitable set of molecular descriptors was calculated using GFA approach (max 500 generations). Results showed that radius of gyration, Zagreb index, Wiener index and minimized energy are statistically significant with the correlation coefficient value of 0.820 and play an important role in HIV-1 integrase inhibition.",

keywords = "2D-QSAR, Carboxamide, Diketo acid, GFA, Integrase inhibitor",

author = "Adebimpe, {Arodola Olayide} and Dash, {Radha Charan} and Soliman, {Mahmoud E.S.}",

year = "2014",

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doi = "10.2174/1570180811666131217003010",

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T1 - QSAR study on diketo acid and carboxamide derivatives as potent HIV-1 integrase inhibitor

AU - Adebimpe, Arodola Olayide

AU - Dash, Radha Charan

AU - Soliman, Mahmoud E.S.

PY - 2014/6

Y1 - 2014/6

N2 - Herein, we present a validated predictive QSAR model to provide more insight into the relationship between the molecular properties of diketo acid and carboxamide derivatives as well as HIV-I integrase inhibition. A set of 40 diketo acid and carboxamide derivatives possessing integrase inhibitory activity was subjected to 2D-QSAR using Discovery studio V3.5. The QSAR results presented here were based on a genetic function algorithm (GFA) approach. Logarithmic inverse values of ICM50 (μM) were taken as the dependent variables, and physicochemical parameters were taken as the independent variable. A suitable set of molecular descriptors was calculated using GFA approach (max 500 generations). Results showed that radius of gyration, Zagreb index, Wiener index and minimized energy are statistically significant with the correlation coefficient value of 0.820 and play an important role in HIV-1 integrase inhibition.

AB - Herein, we present a validated predictive QSAR model to provide more insight into the relationship between the molecular properties of diketo acid and carboxamide derivatives as well as HIV-I integrase inhibition. A set of 40 diketo acid and carboxamide derivatives possessing integrase inhibitory activity was subjected to 2D-QSAR using Discovery studio V3.5. The QSAR results presented here were based on a genetic function algorithm (GFA) approach. Logarithmic inverse values of ICM50 (μM) were taken as the dependent variables, and physicochemical parameters were taken as the independent variable. A suitable set of molecular descriptors was calculated using GFA approach (max 500 generations). Results showed that radius of gyration, Zagreb index, Wiener index and minimized energy are statistically significant with the correlation coefficient value of 0.820 and play an important role in HIV-1 integrase inhibition.

KW - 2D-QSAR

KW - Carboxamide

KW - Diketo acid

KW - GFA

KW - Integrase inhibitor

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QSAR study on diketo acid and carboxamide derivatives as potent HIV-1 integrase inhibitor

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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