Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches

Eight new oxadiazole derivatives were designed then geometries for ground state were optimized through Density Functional Theory (DFT) at B3LYP/6-31G** level. Single electron transfer mechanism has been studied to understand the antioxidant ability of the oxadiazole derivatives. Then molecular elect...

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Autores principales:	Ahmad Irfan, Muhammad Imran, Abdullah G. Al-Sehemi, Asma Tufail Shah, Mohamed Hussien, Muhammad Waseem Mumtaz
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Azole derivatives Antioxidants Density functional theory Molecular docking Quantitative structure-activity relationship Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/32c4dd7a74ab41169ea07f2b0f907772
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spelling	oai:doaj.org-article:32c4dd7a74ab41169ea07f2b0f9077722021-11-20T04:57:09ZExploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches1319-562X10.1016/j.sjbs.2021.08.049https://doaj.org/article/32c4dd7a74ab41169ea07f2b0f9077722021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1319562X21007385https://doaj.org/toc/1319-562XEight new oxadiazole derivatives were designed then geometries for ground state were optimized through Density Functional Theory (DFT) at B3LYP/6-31G** level. Single electron transfer mechanism has been studied to understand the antioxidant ability of the oxadiazole derivatives. Then molecular electrostatic potential and quantitative structure–activity relationship (QSAR) was probed. Additionally, we shed light on different molecular descriptors, e.g., electrophilicity(ω), electronegativity(χ), electrophilicity indices(ωi), hardness(η), softness(S) and chemical potential(μ).The smaller value of ionization potential for 5a is showing that it might be efficient antioxidant candidate. The electrophilic reactive sites in 2a, 3a, 4a, 5a and 7a derivatives might be a good choice for reactivity that would be advantageous to improve the biological activity. The polar surface area of 3a, 4a and 5a derivatives was found < 60 A2 which is enlightening that these drugs might be suitable as orally active and for brain penetration. First-principles calculations and molecular docking results revealed that 5a would lead to superior antioxidant activity.Ahmad IrfanMuhammad ImranAbdullah G. Al-SehemiAsma Tufail ShahMohamed HussienMuhammad Waseem MumtazElsevierarticleAzole derivativesAntioxidantsDensity functional theoryMolecular dockingQuantitative structure-activity relationshipBiology (General)QH301-705.5ENSaudi Journal of Biological Sciences, Vol 28, Iss 12, Pp 7416-7421 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Azole derivatives Antioxidants Density functional theory Molecular docking Quantitative structure-activity relationship Biology (General) QH301-705.5
spellingShingle	Azole derivatives Antioxidants Density functional theory Molecular docking Quantitative structure-activity relationship Biology (General) QH301-705.5 Ahmad Irfan Muhammad Imran Abdullah G. Al-Sehemi Asma Tufail Shah Mohamed Hussien Muhammad Waseem Mumtaz Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
description	Eight new oxadiazole derivatives were designed then geometries for ground state were optimized through Density Functional Theory (DFT) at B3LYP/6-31G** level. Single electron transfer mechanism has been studied to understand the antioxidant ability of the oxadiazole derivatives. Then molecular electrostatic potential and quantitative structure–activity relationship (QSAR) was probed. Additionally, we shed light on different molecular descriptors, e.g., electrophilicity(ω), electronegativity(χ), electrophilicity indices(ωi), hardness(η), softness(S) and chemical potential(μ).The smaller value of ionization potential for 5a is showing that it might be efficient antioxidant candidate. The electrophilic reactive sites in 2a, 3a, 4a, 5a and 7a derivatives might be a good choice for reactivity that would be advantageous to improve the biological activity. The polar surface area of 3a, 4a and 5a derivatives was found < 60 A2 which is enlightening that these drugs might be suitable as orally active and for brain penetration. First-principles calculations and molecular docking results revealed that 5a would lead to superior antioxidant activity.
format	article
author	Ahmad Irfan Muhammad Imran Abdullah G. Al-Sehemi Asma Tufail Shah Mohamed Hussien Muhammad Waseem Mumtaz
author_facet	Ahmad Irfan Muhammad Imran Abdullah G. Al-Sehemi Asma Tufail Shah Mohamed Hussien Muhammad Waseem Mumtaz
author_sort	Ahmad Irfan
title	Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
title_short	Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
title_full	Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
title_fullStr	Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
title_full_unstemmed	Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches
title_sort	exploration of electronic properties, radical scavenging activity and qsar of oxadiazole derivatives by molecular docking and first-principles approaches
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/32c4dd7a74ab41169ea07f2b0f907772
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Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches

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