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X-ray and theoretical investigation of (Z)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-S-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energy.
Al-Omary FAM, Chowdary Gude N, Al-Rasheed LS, Alkahtani HN, Hassan HM, Al-Abdullah ES, El-Emam AA, Percino MJ, Thamotharan S. Al-Omary FAM, et al. Among authors: percino mj. J Biomol Struct Dyn. 2022 Apr;40(6):2530-2545. doi: 10.1080/07391102.2020.1840443. Epub 2020 Nov 5. J Biomol Struct Dyn. 2022. PMID: 33150854
Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study.
Al-Wahaibi LH, Grandhi DS, Tawfik SS, Al-Shaalan NH, Elmorsy MA, El-Emam AA, Percino MJ, Thamotharan S. Al-Wahaibi LH, et al. Among authors: percino mj. ACS Omega. 2021 Feb 10;6(7):4816-4830. doi: 10.1021/acsomega.0c05793. eCollection 2021 Feb 23. ACS Omega. 2021. PMID: 33644590 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: percino mj. Heliyon. 2023 Oct 18;9(11):e21040. doi: 10.1016/j.heliyon.2023.e21040. eCollection 2023 Nov. Heliyon. 2023. PMID: 37954267 Free PMC article.
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: percino mj. 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.
Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies.
Al-Wahaibi LH, Rahul B, Mohamed AAB, Abdelbaky MSM, Garcia-Granda S, El-Emam AA, Percino MJ, Thamotharan S. Al-Wahaibi LH, et al. Among authors: percino mj. ACS Omega. 2021 Mar 3;6(10):6996-7007. doi: 10.1021/acsomega.0c06287. eCollection 2021 Mar 16. ACS Omega. 2021. PMID: 33748613 Free PMC article.
Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study.
Al-Wahaibi LH, Chakraborty K, Al-Shaalan NH, Syed Majeed MYA, Blacque O, Al-Mutairi AA, El-Emam AA, Percino MJ, Thamotharan S. Al-Wahaibi LH, et al. Among authors: percino mj. RSC Adv. 2020 Oct 6;10(60):36806-36817. doi: 10.1039/d0ra07215j. eCollection 2020 Oct 1. RSC Adv. 2020. PMID: 35517953 Free PMC article.
27 results