title: Molecular docking guided structure based design of symmetrical N,N'-disubstituted urea/thiourea as HIV-1 gp120-CD4 binding inhibitors.
abstract: Induced fit molecular docking studies were performed on BMS-806 derivatives reported as small molecule inhibitors of HIV-1 gp120-CD4 binding. Comprehensive study of protein-ligand interactions guided in identification and design of novel symmetrical N,N'-disubstituted urea and thiourea as HIV-1 gp120-CD4 binding inhibitors. These molecules were synthesized in aqueous medium using microwave irradiation. Synthesized molecules were screened for their inhibitory ability by HIV-1 gp120-CD4 capture enzyme-linked immunosorbent assay (ELISA). Designed compounds were found to inhibit HIV-1 gp120-CD4 binding in micromolar (0.013-0.247 μM) concentrations.
authors.affiliation: Molecular Modeling and Medicinal Chemistry Group, Department of Chemistry, Nizam College, Hyderabad 500001, India. sivan.sreekanth@gmail.com
authors.forename: Sree Kanth
authors.initials: SK
authors.lastname: Sivan
authors.forename: Radhika
authors.initials: R
authors.lastname: Vangala
authors.forename: Vijjulatha
authors.initials: V
authors.lastname: Manga
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites; D015704:CD4 Antigens / Q000737:chemistry / Q000378:metabolism*; D004797:Enzyme-Linked Immunosorbent Assay; D015699:HIV Envelope Protein gp120 / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D015497:HIV-1 / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D010879:Piperazines / Q000737:chemistry / Q000494:pharmacology; D011485:Protein Binding; D013329:Structure-Activity Relationship; D013890:Thiourea / Q000494:pharmacology*; D014508:Urea / Q000494:pharmacology*
chemical_list: D019380:Anti-HIV Agents; C451732:BMS 806; D015704:CD4 Antigens; D015699:HIV Envelope Protein gp120; D010879:Piperazines; D014508:Urea; D013890:Thiourea