Molecular Modeling and Medicinal Chemistry Group

Hyderabad, India

Molecular Modeling and Medicinal Chemistry Group

Hyderabad, India
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Sivan S.K.,Molecular Modeling and Medicinal Chemistry Group | Vangala R.,Molecular Modeling and Medicinal Chemistry Group | Manga V.,Molecular Modeling and Medicinal Chemistry Group
Bioorganic and Medicinal Chemistry | Year: 2013

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. © 2013 Published by Elsevier Ltd.


Kotaiah Y.,Sri Venkateswara University | Nagaraju K.,Sri Venkateswara University | Harikrishna N.,Sri Venkateswara University | Venkata Rao C.,Sri Venkateswara University | And 2 more authors.
European Journal of Medicinal Chemistry | Year: 2014

A series of 1,2,4-(triazolo[3,4-b][1,3,4]thiadiazol-6-yl)selenopheno[2,3-d] pyrimidines (10a-j) were synthesized with various substituted anilines and benzoic acids. Structures of newly synthesized compounds were established by IR, 1H & 13C NMR and LC-MS spectral data. The antioxidant activity of the synthesized compounds was evaluated by DPPH, NO and H 2O2 radical scavenging methods. The newly synthesized compounds were evaluated for their antimicrobial activity against Gram +ve and Gram -ve bacteria and antifungal activity by well diffusion method. Compounds 10d, 10h and 10i showed promising antioxidant, antibacterial as well as antifungal activity and these were found to be the most potent activity molecules when compared with that of standard drugs. Molecules docking studies have been performed on Staphylococcus aureus (SA) of Gram +ve bacteria. © 2014 Elsevier Masson SAS. All rights reserved.


PubMed | Molecular Modeling and Medicinal Chemistry Group
Type: Journal Article | Journal: Bioorganic & medicinal chemistry | Year: 2013

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 M) concentrations.


PubMed | Sri Venkateswara University and Molecular Modeling and Medicinal Chemistry Group
Type: | Journal: European journal of medicinal chemistry | Year: 2014

A series of 1,2,4-(triazolo[3,4-b][1,3,4]thiadiazol-6-yl)selenopheno[2,3-d]pyrimidines (10a-j) were synthesized with various substituted anilines and benzoic acids. Structures of newly synthesized compounds were established by IR, (1)H &(13)C NMR and LC-MS spectral data. The antioxidant activity of the synthesized compounds was evaluated by DPPH, NO and H2O2 radical scavenging methods. The newly synthesized compounds were evaluated for their antimicrobial activity against Gram +ve and Gram -ve bacteria and antifungal activity by well diffusion method. Compounds 10d, 10h and 10i showed promising antioxidant, antibacterial as well as antifungal activity and these were found to be the most potent activity molecules when compared with that of standard drugs. Molecules docking studies have been performed on Staphylococcus aureus (SA) of Gram +ve bacteria.

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