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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: 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.
Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis.
El-Emam AA, Saveeth Kumar E, Janani K, Al-Wahaibi LH, Blacque O, El-Awady MI, Al-Shaalan NH, Percino MJ, Thamotharan S. El-Emam AA, et al. Among authors: percino mj. RSC Adv. 2020 Mar 6;10(17):9840-9853. doi: 10.1039/d0ra00733a. eCollection 2020 Mar 6. RSC Adv. 2020. PMID: 35498588 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.
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: percino mj. Molecules. 2022 Oct 31;27(21):7403. doi: 10.3390/molecules27217403. Molecules. 2022. PMID: 36364230 Free PMC article.
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.
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.
Supramolecular Self-Assembly Mediated by Multiple Hydrogen Bonds and the Importance of C-S···N Chalcogen Bonds in N'-(Adamantan-2-ylidene)hydrazide Derivatives.
Al-Wahaibi LH, Asokan KV, Al-Shaalan NH, Tawfik SS, Hassan HM, El-Emam AA, Percino MJ, Thamotharan S. Al-Wahaibi LH, et al. Among authors: percino mj. ACS Omega. 2022 Mar 17;7(12):10608-10621. doi: 10.1021/acsomega.2c00159. eCollection 2022 Mar 29. ACS Omega. 2022. PMID: 35382346 Free PMC article.
27 results