Molecular Docking Insights into Doravirine Derivativeson3LAM (PDB 00003lam) RT Inhibitors: A Target Protein Involved in HIV-1 infections

ABSTRACT: The proposed approach summarizes each activity in silico research. The structure-activity correlations and pharmacological effects of compounds containing Triazole are examined in this study. Using a variety of computational techniques, in silico studies allow for forecasting structural changes and how they would impact the pharmacological properties as well as the efficiency of these modifications. The aim of this study was to investigate 3LAM (PDB 00003lam)enzyme inhibitory, and HIV-1 reverse transcriptase activities of a new series of 1H-Triazole derivatives, for their possible use as multi-action therapeutic agents. Molecular Design Suite was used to conduct Combi Lab investigations and 3D-QSAR. Pyrexand Biovia software was used for the molecular docking investigation. The results show that Doravirine (− 9.1 kcal/mol) and its analogue (− 8.3 kcal/mol) showed better binding affinity with 3LAM (PDB 00003lam)with amino acids LYS154: LYS385; GLY384:UNK1; LYS385; ILE94; TRP88; TRP88:O; B:TRP383TRP383;MET184; LYS385; UNK1; THR386; THR386; GLN182 ILE94; GLY384:O - TRP383. The top 10 predicted drugs containing The computational study of Triazole derivatives is the main topic of this article. All compounds' cytotoxicity against HIV-1 reverse transcriptase was assessed, and the outcomes showed that several of them had strong inhibitions. This study determined the structural elements affecting by carefully changing the substituents, ring modifications, and linker groups. The logical creation and optimization of more powerful and selective molecules is made possible by these discoveries. The current findings are limited to in silico analysis and lack in vivo efficacy. Millions of people are living with human immunodeficiency virus type 1 (HIV-1), which causes AIDS or AIDS- related complex. HIV-1 reverse transcriptase (RT) is one of the key viral targets for HIV-1 inhibition. In the present work, new Doravirine 1H-Triazole derivatives heterocyclic Schiff base complexes as HIV-1 reverse transcriptase inhibitors have been synthesized. Molecular orbital energy calculations of the synthesized 1H-Triazole complexes have been studied, in which the complexes were theoretically optimized. Geometrical structures of the complexes were found to be square pyramidal and square planar. To test the reverse transcriptase inhibition activity of the ligands and their 1H-Triazole complexes, HIV-1 RT kit assay was used. Doravirine was used as reference drug. 1H-Triazole complexes were found to exhibit higher anti-HIV activity than pyrrole copper complexes.