Synthesis and elucidation of strained galactopyronose esters as selective cyclooxygenase-2 inhibitor: a comprehensive computational approach
Mohammed Sakib Musa, Md. Sopon Miah, Yeasmin Akter Munni, Md Abdul Majed Patwary, Mohsin Kazi, Mohammed Mahbubul Matin
Abstract
MD simulation for the assessment of their stability and were compared to the complex of the standard drugs, aspirin and rofecoxib. In addition, compound structures were optimized using the DFT method under the B3LYP/6-31+g(d,p) basis set to study their physio-spectral properties, frontier molecular orbitals (HOMO-LUMO), and their energy gap that correlates to their reactivity and stability. ADMET, drug-likeness, and PASS analyses were also carried out to assess their drug-ability and toxicity profiling.
Topics & Concepts
CyclooxygenaseChemistryClass (philosophy)Combinatorial chemistryStereochemistryBiochemistryComputer scienceEnzymeArtificial intelligenceInflammatory mediators and NSAID effectsSynthesis and biological activityEstrogen and related hormone effects