Ali A El-Emam

10PUBLICATIONS
13CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and designBiologically active moleculesSupramolecular chemistry
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Publications (10)

|Jun 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-3H-1,2,4-triazole-3-thione as a Potential COX Inhibitor.

Lamya H Al-Wahaibi, Ali A El-Emam, Mohammed S M Abdelbaky

|Nov 29, 2023
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

|Apr 17, 2023
Novel Adamantane-Linked Isothiourea Derivatives as Potential Chemotherapeutic Agents: Synthesis, Structural Insights, and Antimicrobial/Anti-Proliferative Profiles.

Fatmah A M Al-Omary, Natalia Alvarez, Lamees S Al-Rasheed

|Dec 11, 2022
X-ray Structures and Computational Studies of Two Bioactive 2-(Adamantane-1-carbonyl)-N-substituted Hydrazine-1-carbothioamides.

Lamya H Al-Wahaibi, Kowsalya Alagappan, Olivier Blacque

|Nov 11, 2022
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.

Lamya H Al-Wahaibi, Mario A Macías, Olivier Blacque

|Oct 03, 2022
Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations.

Lamya H Al-Wahaibi, Sekar Karthikeyan, Olivier Blacque

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Frequent Collaborators

6 joint publications

María Judith Percino

6 joint publications

Subbiah Thamotharan

2 joint publications

Luke S Zondagh

2 joint publications

Jacques Joubert