Affiliation:
1. Department of Chemistry School of Applied Sciences REVA University Bengaluru 560064 India
2. Department of Chemistry School of applied sciences and humanities VFSTR (Deemed to be University) Vadlamudi Guntur 522213 India
3. Medicinal Chemistry Division Dr. Reddy's Laboratories Ltd, Bachupally Hyderabad -500090 India
4. Centre for Chemical Science and Technology Institute of Science and Technology Jawaharlal Nehru Technological University Hyderabad Telangana 560085 India
Abstract
AbstractThe study of the chemical and biological properties of molecules simultaneously comprising various heterocycles, such as fused 1,3,4–oxadiazolyl–1,2,3–triazoles and 1,2,4–triazolyl–1,3,4–thiadiazole have been conducted as part of our ongoing research in the field of medicinal and organic chemistry. In this study, we performed ligand–based pharmacophore modelling as a promising design strategy of substituted phthalazinone derivatives (5 and 7). These were synthesized from key intermediate mercapto‐containing oxadiazo‐phthalazinone derivative 2. The synthesized compounds were characterized by IR, 1H and 13C NMR, elemental analysis and mass spectrometric techniques. In preliminary antibacterial studies, analogues 5 d, 5 f, 7 a and 7 d were found to be most effective against S. epidermidis, whereas 5 d displayed excellent activity against P. aeruginosa microorganism. Later, explored the probable key active site and inhibitors of Cytochrome P450 CYP121A1 interactions from M. tuberculosis H37Rv based antitubercular drug candidate with 5O4K protein and ligand 7 b possesses highest hydrophobic amino acid residues. The physicochemical and medicinal properties were also evaluated using SwissADME and ADMETlab2.0 web to function as effective oral bioavailability medications.
Funder
Jawaharlal Nehru Technological University Hyderabad
Osmania University