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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.
Al-Wahaibi LH, Alagappan K, Gomila RM, Blacque O, Frontera A, Percino MJ, El-Emam AA, Thamotharan S. Al-Wahaibi LH, et al. Among authors: thamotharan s. RSC Adv. 2023 Nov 21;13(48):34064-34077. doi: 10.1039/d3ra07169c. eCollection 2023 Nov 16. RSC Adv. 2023. PMID: 38019986 Free PMC article.
Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies.
Pérez-Gutiérrez E, Ahsin A, El Bakri Y, Venkatesan P, Thamotharan S, Percino MJ. Pérez-Gutiérrez E, et al. Among authors: thamotharan s. Heliyon. 2023 Oct 18;9(11):e21040. doi: 10.1016/j.heliyon.2023.e21040. eCollection 2023 Nov. Heliyon. 2023. PMID: 37954267 Free PMC article.
Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole N-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, In Silico 11β-HSD1 Molecular Docking and ADMET Prediction.
Al-Wahaibi LH, Macías MA, Blacque O, Zondagh LS, Joubert J, Thamotharan S, Percino MJ, Mohamed AAB, El-Emam AA. Al-Wahaibi LH, et al. Among authors: thamotharan s. Molecules. 2022 Oct 31;27(21):7403. doi: 10.3390/molecules27217403. Molecules. 2022. PMID: 36364230 Free PMC article.
129 results