Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase

Swati R., Hoolageri and Ravindra R., Kamble and Aravind R., Nesaragi and H.C., Devarajegowda and Manojna R., Nayak and Tukaram V., Metre and Shrinivas D., Joshi and Roopadevi, P. and Vindu Vahini, M. (2024) Biocatalyst mediated green approach for 1,8-dioxo-octahydroxanthenes: SCXRD, Hirshfeld analysis and DFT studies as inhibitors of HIV reverse transcriptase. Journal of Molecular Structure, 1318. ISSN 00222860

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Abstract

AIDS, caused by human immunodeficiency virus (HIV) is persistent on being one among the deadliest disease of all time. It destroys the immune system of the body and there is currently no effective cure for this. In this regard, in continuation to our studies on green catalysts, more efficient, constructive, and environmentally sustainable protocols for the synthesis of xanthene and its derivatives as HIV Reverse Transcriptase inhibitors were developed with the use of biocatalyst via baker's yeast that explores a viable approach on expanding environmental challenges and enlightens the superiority and exclusivity of this protocol. The current approach manifests numerous notable advantages that include ease of preparation, handling and benignity of the catalyst, low cost, green reaction conditions, facile workup, excellent yields (87–96 %) with extreme purity. The title compounds were docked on the crystal structure of a catalytic complex of HIV-1 reverse transcriptase (PDB: 1RTD). The C-score values achieved in the range 6.68–3.05 suggest that docking analysis was propitious signifying the review of all the forces of interaction between the ligand and the protein. The crystal studies and DFT analysis of compound 3d correlate the optimized geometrical features with empirically accessible XRD data.

Item Type:	Article
Uncontrolled Keywords:	dioxooctahydroxanthenes; DFT studies; Green synthesis; In silico, HIV-AIDS; Single crystal XRD
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Chemistry
Depositing User:	Mr Eranna Library
Date Deposited:	21 Nov 2025 10:36
Last Modified:	21 Nov 2025 10:36
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17978

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