Anti-HIV-1 Integrase Activity and Molecular Docking Study of Compounds from Caesalpinia  sappan L.

2015 ◽  
Vol 29 (5) ◽  
pp. 724-729 ◽  
Author(s):  
Supinya Tewtrakul ◽  
Prapaporn Chaniad ◽  
Somsak Pianwanit ◽  
Chatchanok Karalai ◽  
Chanita Ponglimanont ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Caesalpinia Sappan ◽  
Anti Hiv ◽  
Hiv 1

Synthesis and Molecular Docking Study of Novel Chromeno-chromenones as Anti-HIV-1 NNRT Inhibitors

Synlett ◽  
2015 ◽  
Vol 26 (14) ◽  
pp. 1969-1972 ◽  
Author(s):  
Sudhakar Bhusare ◽  
Hanmant Kasralikar ◽  
Suresh Jadhavar
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Hiv ◽  
Hiv 1

Benzothiazol Clubbed Imidazol-4-ones as Anti-fungal, Anti-tubercular and Anti-HIV-1 Agents: Their Synthesis and Molecular Docking Study

2019 ◽  
Vol 16 (4) ◽  
pp. 382-391
Author(s):  
Navin B. Patel ◽  
Asif R. Shaikh ◽  
Vatsal M. Patel ◽  
Edgar E. Lara-Ramirez ◽  
Gildardo Rivera
Keyword(s):  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Docking Study ◽  
Antimicrobial Activities ◽  
Spectral Studies ◽  
Molecular Docking Study ◽  
Broth Microdilution Method ◽  
Anti Hiv ◽  
Hiv 1

Background: The present work describes antimicrobial, antimycobacterium and anti HIV-1 evaluation of newly synthesized 5-(4-Substituted-benzylidene)-3-[4-(5-methyl-benzothiazol- 2-yl)-phenyl]-2-phenyl-3,5-dihydro-imidazol-4-one (4a-o). The docking studies were performed in order to predict the potential binding affinities. Objective: The major aim of this study is to develop the new class of bezylidine candidate clubbed with benzothiazole with less toxicity and improved potency as antimicrobial, antitubercular and anti HIV-1. Methods: The titled compounds were characterized by spectral studies (IR, 1H NMR, 13C NMR and Mass). In vitro antimycobacterium activity was carried out using Lowenstein-Jensen medium method and antimicrobial activity using the broth microdilution method. The anti HIV-1 reverse transcriptase activity was determined by the colorimetric MTT method and inhibition of virusinduced cytopathogenicity in MT-4 cells. Results: Compound 4i (50 µM) showed better antifungal activity against A. clavatus. Compound 4g (50 µM) with 95% inhibition demonstrated good activity against M. tuberculosis H37Rv. Compound 4k showed CC50 (50 µM) against MT-4 (CD4+ Human T-cells containing an integrated HTLV-1 genome) cells by 50%, while 16 µM concentration value EC50 from the HIV-1 induced cytopathogenicity. Molecular docking study suggested that 4k interacted with the target with binding energy by Vina score (-10.3 Kcal/mol). Conclusion: The preliminary in vitro evaluation results revealed that some of the compounds have promising antimicrobial activities as well as antitubercular potency. Among the various substituents on benzylidene, the nitro group was the most beneficial for improving the anti-HIV-1 activity. Docking result suggested that 4k compound could be acting as a non-competitive or weak inhibitor of Reverse Transcriptase (RT).

scholarly journals Anti-HIV-1 integrase effect of compounds fromAglaia andamanicaleaves and molecular docking study with acute toxicity test in mice

2015 ◽  
Vol 54 (4) ◽  
pp. 654-659 ◽  
Author(s):  
Jindaporn Puripattanavong ◽  
Pattreeya Tungcharoen ◽  
Prapaporn Chaniad ◽  
Somsak Pianwanit ◽  
Supinya Tewtrakul
Keyword(s):  
Molecular Docking ◽  
Acute Toxicity ◽  
Toxicity Test ◽  
Docking Study ◽  
Acute Toxicity Test ◽  
Molecular Docking Study ◽  
Anti Hiv ◽  
Hiv 1

scholarly journals Anti-HIV-1 integrase compounds fromDioscorea bulbiferaand molecular docking study

2016 ◽  
Vol 54 (6) ◽  
pp. 1077-1085 ◽  
Author(s):  
Prapaporn Chaniad ◽  
Chatchai Wattanapiromsakul ◽  
Somsak Pianwanit ◽  
Supinya Tewtrakul
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Hiv ◽  
Hiv 1

scholarly journals New Phosphorus Analogs of Bevirimat: Synthesis, Evaluation of Anti-HIV-1 Activity and Molecular Docking Study

2019 ◽  
Vol 20 (20) ◽  
pp. 5209 ◽  
Author(s):  
Elwira Chrobak ◽  
Krzysztof Marciniec ◽  
Aleksandra Dąbrowska ◽  
Paweł Pęcak ◽  
Ewa Bębenek ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antiviral Effect ◽  
Docking Study ◽  
Strong Interactions ◽  
Molecular Docking Study ◽  
Gag Protein ◽  
Immunodeficiency Virus ◽  
Anti Hiv ◽  
Hiv 1

Since the beginning of the human immunodeficiency virus (HIV) epidemic, many groups of drugs characterized by diverse mechanisms of action have been developed, which can suppress HIV viremia. 3-O-(3′,3′-Dimethylsuccinyl) betulinic acid, known as bevirimat (BVM), was the first compound in the class of HIV maturation inhibitors. In the present work, phosphate and phosphonate derivatives of 3-carboxyacylbetulinic acid were synthesized and evaluated for anti-HIV-1 activity. In vitro studies showed that 30-diethylphosphonate analog of BVM (compound 14a) has comparable effects to BVM (half maximal inhibitory concentrations (IC50) equal to 0.02 μM and 0.03 μM, respectively) and is also more selective (selectivity indices: 3450 and 967, respectively). To investigate the possible mechanism of antiviral effect of 14a, molecular docking was carried out on the C-terminal domain (CTD) of HIV-1 capsid (CA)–spacer peptide 1 (SP1) fragment of Gag protein, designated as CTD-SP1, which was described as a molecular target for maturation inhibitors. Compared with interactions between BVM and the protein, an increased number of strong interactions between ligand 14a and protein, generated by the phosphonate group, was observed.

ChemInform Abstract: Synthesis and Molecular Docking Study of Novel Chromeno-Chromenones as anti-HIV-1 NNRT Inhibitors.

ChemInform ◽  
2016 ◽  
Vol 47 (3) ◽  
Author(s):  
Hanmant M. Kasralikar ◽  
Suresh C. Jadhavar ◽  
Sudhakar R. Bhusare
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Anti Hiv ◽  
Hiv 1

scholarly journals Screening of potential anti-HIV compounds from Achyranthes aspera extracts for SARS-CoV-2: An insight from molecular docking study

2021 ◽  
Vol 1797 (1) ◽  
pp. 012042
Author(s):  
Tanmoy Dutta ◽  
Sajal Ghorai ◽  
Abdul Ashik Khan ◽  
Nabajyoti Baildya ◽  
Narendra Nath Ghosh
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Achyranthes Aspera ◽  
Anti Hiv

scholarly journals Phosphate Derivatives of 3-Carboxyacylbetulin: SynThesis, In Vitro Anti-HIV and Molecular Docking Study

Biomolecules ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 1148
Author(s):  
Krzysztof Marciniec ◽  
Elwira Chrobak ◽  
Aleksandra Dąbrowska ◽  
Ewa Bębenek ◽  
Monika Kadela-Tomanek ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Betulinic Acid ◽  
Strong Interactions ◽  
Molecular Docking Study ◽  
Gag Protein ◽  
Terminal Domain ◽  
Derivatives Of ◽  
Anti Hiv ◽  
Hiv 1

Lupane-type pentacyclic triterpenes such as betulin and betulinic acid play an important role in the search for new therapies that would be effective in controlling viral infections. The aim of this study was the synthesis and evaluation of in vitro anti-HIV-1 activity for phosphate derivatives of 3-carboxyacylbetulin 3–5 as well as an in silico study of new compounds as potential ligands of the C-terminal domain of the HIV-1 capsid–spacer peptide 1 (CA-CTD-SP1) as a molecular target of HIV-1 maturation inhibitors. In vitro studies showed that 28-diethoxyphosphoryl-3-O-(3′,3′-dimethylsuccinyl)betulin (compound 3), the phosphate analog of bevirimat (betulinic acid derivative, HIV-1 maturation inhibitor), has IC50 (half maximal inhibitory concentration) equal to 0.02 μM. Compound 3 inhibits viral replication at a level comparable to bevirimat and is also more selective (selectivity indices = 1250 and 967, respectively). Molecular docking was used to examine the probable interaction between the phosphate derivatives of 3-carboxyacylbetulin and C-terminal domain (CTD) of the HIV-1 capsid (CA)–spacer peptide 1 (SP1) fragment of Gag protein, designated as CTD-SP1. Compared with interactions between bevirimat (BVM) and the protein, an increased number of strong interactions between ligand 3 and the protein, generated by the phosphate group, were observed. These compounds might have the potential to also inhibit SARS-CoV2 proteins, in as far as the intrinsically imprecise docking scores suggest.

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