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

ABSTRACT: 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.

SUBMITTER: Irfan A

PROVIDER: S-EPMC8626296 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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

Irfan Ahmad A Imran Muhammad M Al-Sehemi Abdullah G AG Shah Asma Tufail AT Hussien Mohamed M Mumtaz Muhammad Waseem MW

Saudi journal of biological sciences 20210823 12

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), ...[more]

PMID: 34867045

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

Publications

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

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