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,
• Santiago Garcia-Granda,
• Anushree Maurya,
• Mamta Pal,
• Zohra Siddiqui,
• Raj Shukla,
• Shilendra K. Pathak,
• Ruchi Srivastava,
• Vikas K. Shukla,
• Onkar Prasad,
• Leena Sinha

Affiliations

Lamya H. Al-Wahaibi

Department of Chemistry, College of Sciences, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia

Ali A. El-Emam

Department of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura, Egypt

Mohammed S. M. Abdelbaky

Department of Physical and Analytical Chemistry, Faculty of Chemistry, Oviedo University-CINN, Oviedo, Spain

Santiago Garcia-Granda

Department of Physical and Analytical Chemistry, Faculty of Chemistry, Oviedo University-CINN, Oviedo, Spain

Anushree Maurya

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Mamta Pal

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Zohra Siddiqui

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Raj Shukla

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Shilendra K. Pathak

Department of Physics, M. M. M. P. G. College, Deoria, Uttar Pradesh, India

Ruchi Srivastava

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Vikas K. Shukla

Department of Physics, Maharishi University of Information Technology, Lucknow, Uttar Pradesh, India

Onkar Prasad

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India

Leena Sinha

Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India