A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-<i>N</i>-Mannich derivatives: <i>in vitro</i> bioactivity and molecular docking

Al-Wahaibi, Lamya H.; Alagappan, Kowsalya; Gomila, Rosa M.; Blacque, Olivier; Frontera, Antonio; Percino, M. Judith; El-Emam, Ali A.; Thamotharan, Subbiah

doi:10.1039/d3ra07169c

RSC Adv.

2023

DOI: 10.1039/d3ra07169c

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A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking

Lamya H. Al-Wahaibi,

Kowsalya Alagappan,

Rosa M. Gomila

et al.

Abstract: Qualitative and quantitative analyses of hydrogen, halogen and unconventional noncovalent interactions in two 3-arylaminomethyl N-Mannich bases are described in addition to antibacterial and anticancer properties.

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2024

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Cited by 3 publications

References 90 publications

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Synthesis, antimicrobial evaluation, and molecular docking studies of Mannich base analogs derived from 2,3-dihydro-1,3,4-oxadiazole-2(3H)-thione scaffold

Mishra,

Upadhyay,

Dixit

et al. 2024

Chem. Pap.

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Synthesis, antimicrobial evaluation, and molecular docking studies of Mannich base analogs derived from 2,3-dihydro-1,3,4-oxadiazole-2(3H)-thione scaffold

Mishra,

Upadhyay,

Dixit

et al. 2024

Chem. Pap.

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Exploring the effect of substituents on the supramolecular assemblies built by non-covalent interactions in three closely related 1,3,4-oxadiazole-2(3H)-thione derivatives: An evaluation of antimicrobial and anti-proliferative activities

Al-Wahaibi,

Krishnan,

Hassan

et al. 2024

Journal of Molecular Structure

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Interplay of weak noncovalent interactions in (E)-4-chloro-N’-(thiophen-2-ylmethylene)benzohydrazide: Insights from Hirshfeld surface, PIXEL energy and QTAIM analyses

Al-Wahaibi,

Gudimetla,

Blacque

et al. 2024

Journal of Molecular Structure

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A combined crystallographic and theoretical investigation of noncovalent interactions in 1,3,4-oxadiazole-2-thione-N-Mannich derivatives: in vitro bioactivity and molecular docking

Abstract: Qualitative and quantitative analyses of hydrogen, halogen and unconventional noncovalent interactions in two 3-arylaminomethyl N-Mannich bases are described in addition to antibacterial and anticancer properties.

Cited by 3 publications

References 90 publications

Synthesis, antimicrobial evaluation, and molecular docking studies of Mannich base analogs derived from 2,3-dihydro-1,3,4-oxadiazole-2(3H)-thione scaffold

Synthesis, antimicrobial evaluation, and molecular docking studies of Mannich base analogs derived from 2,3-dihydro-1,3,4-oxadiazole-2(3H)-thione scaffold

Exploring the effect of substituents on the supramolecular assemblies built by non-covalent interactions in three closely related 1,3,4-oxadiazole-2(3H)-thione derivatives: An evaluation of antimicrobial and anti-proliferative activities

Interplay of weak noncovalent interactions in (E)-4-chloro-N’-(thiophen-2-ylmethylene)benzohydrazide: Insights from Hirshfeld surface, PIXEL energy and QTAIM analyses

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