Environmentally benign synthesis of unsymmetrical ureas and their evaluation as potential HIV-1 protease inhibitors via a computational approach

• Published in: Molecular diversity Vol. 28; no. 2; pp. 749 - 763
• Main Authors: Lotha, Tsenbeni N., Richa, Kikoleho, Sorhie, Viphrezolie, Ketiyala, Nakro, Vevosa, Imkongyanger, Ritse, Vimha, Rudithongru, Lemzila, Namsa, Nima D., Jamir, Latonglila
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01-04-2024; Springer Nature B.V
• Subjects: Acquired immune deficiency syndrome; AIDS; Biochemistry; Biomedical and Life Sciences; Chromatography; Enzymes; HIV; Human immunodeficiency virus; Immune system; Iodine; Life Sciences; Organic Chemistry; Original Article; Pharmacy; Polymer Sciences; Sodium; Toxicity; Urea; In silico; HIV-1 protease inhibitors; Molecular docking
• ISSN: 1381-1991; 1573-501X
• DOI: 10.1007/s11030-023-10615-9

The present work reports the cost-effective, high yielding and environmentally acceptable preparation of unsymmetrical ureas from thiocarbamate salts using sodium percarbonate as an oxidant. Efficacy of the unsymmetrical ureas as potential human immune deficiency virus (HIV-1) protease inhibitors has been evaluated via in silico approach. The results revealed interactions of the urea compounds at the active site of the enzyme with favorable binding affinities causing possible mutations hindering the functioning of the enzyme. Further computational assessment of IC50 using known references satisfactorily authenticated the inhibitory action of the selected compounds against HIV-1 protease. Added to the easy synthesis of the ureas following an environmentally benign protocol, this work may be a valuable addition to the ongoing search for drugs with better efficacy profiles and reduced toxicity against HIV.
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