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ACS Omega|March 22, 2021
Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4<i>H</i>-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical StudiesLamya H Al-Wahaibi, Bavanandan Rahul, Ahmed A B Mohamed, et al.
Molecules (Basel, Switzerland)|November 11, 2022
Weak Noncovalent Interactions in Three Closely Related Adamantane-Linked 1,2,4-Triazole <i>N</i>-Mannich Bases: Insights from Energy Frameworks, Hirshfeld Surface Analysis, <i>In Silico</i> 11β-HSD1 Molecular Docking and ADMET PredictionLamya H Al-Wahaibi, Mario A Macías, Olivier Blacque, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|September 22, 2014
Vibrational spectroscopic and molecular docking study of 2-Benzylsulfanyl-4-[(4-methylphenyl)-sulfanyl]-6-pentylpyrimidine-5-carbonitrile, a potential chemotherapeutic agentNadia G Haress, Ali A El-Emam, Omar A Al-Deeb, et al.
RSC Advances|May 2, 2022
Quantitative assessment of the nature of noncovalent interactions in <i>N</i>-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysisAli A El-Emam, Elangovan Saveeth Kumar, Krishnakumar Janani, et al.
RSC Advances|May 6, 2022
Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical studyLamya H Al-Wahaibi, Kushumita Chakraborty, Nora H Al-Shaalan, et al.
Journal of Biomolecular Structure & Dynamics|November 5, 2020
X-ray and theoretical investigation of (<i>Z</i>)-3-(adamantan-1-yl)-1-(phenyl or 3-chlorophenyl)-<i>S</i>-(4-bromobenzyl)isothioureas: an exploration involving weak non-covalent interactions, chemotherapeutic activities and QM/MM binding energyFatmah A M Al-Omary, Nikhila Chowdary Gude, Lamees S Al-Rasheed, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|January 11, 2015
Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile, a potential chemotherapeutic agentNourah Z Alzoman, Y Sheena Mary, C Yohannan Panicker, et al.
Chemistry & Biodiversity|October 5, 2025
A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic StudiesAnushree Maurya, Lamya H Al-Wahaibi, Mamta Pal, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|December 3, 2014
Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO analysis and molecular docking study of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-trifluoromethyl)-anilino]pyrimidine-5-carbonitrile, a potential chemotherapeutic agentFatmah A M Al-Omary, Asha Raj, K Raju, et al.
ACS Omega|June 24, 2024
Structural Characterization, Spectroscopic Profile, Molecular Docking, ADMET Properties, Molecular Dynamics Simulation Studies, and Molecular Mechanics Generalized Born Surface Area Analysis of 5-(Adamantan-1-yl)-4-butyl-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione as a Potential COX InhibitorLamya H Al-Wahaibi, Ali A El-Emam, Mohammed S M Abdelbaky, et al.
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