scholarly journals Grid Potential Analysis and Docking Studies on a Dataset of N-Arylsulfonyl-3-AcetylIndoles as Anti-HIV Agent

2012 ◽  
Author(s):  
Surendra Kumar ◽  
Meena Tiwari
Keyword(s):  
Docking Studies ◽  
Potential Analysis ◽  
Anti Hiv ◽  
Grid Potential

scholarly journals Design, Synthesis and Docking Studies of Novel 1, 2, 3-Triazolyl Phenylthiazole Analogs as Potent Anti-HIV-1 NNRT Inhibitors

2017 ◽  
Vol 7 (10) ◽  
Author(s):  
Suresh C Jadhavar ◽  
Sujit G Bhansali ◽  
Shivaji B Patwari ◽  
Sudhakar R Bhusare ◽  
Hanmant M Kasralikar
Keyword(s):  
Docking Studies ◽  
Design Synthesis ◽  
Anti Hiv ◽  
Hiv 1

Design, Synthesis and Docking Studies of Thioimidazolyl Diketoacid Derivatives Targeting HIV-1 Integrase

2021 ◽  
Vol 17 ◽  
Author(s):  
Nafiseh Karimi ◽  
Rouhollah Vahabpour Roudsari ◽  
Zahra Hajimahdi ◽  
Afshin Zarghi
Keyword(s):  
Drug Target ◽  
Enzyme Assay ◽  
Binding Mode ◽  
Docking Studies ◽  
Integrase Inhibitors ◽  
Design Synthesis ◽  
Ic50 Values ◽  
Novel Structures ◽  
Anti Hiv ◽  
Hiv 1

Background: Integrase enzyme is a validated drug target to discover novel structures as anti-HIV-1 agents. Objective: Novel series of thioimidazolyl diketo acid derivatives characterizing various substituents at N-1 and 2-thio positions of central ring were developed as HIV-1 integrase inhibitors. Results: The obtained molecules were evaluated in the enzyme assay, displaying promising integrase inhibitory activity with IC50 values ranging from 0.9 to 7.7 M. The synthesized compounds were also tested for antiviral activity and cytotoxicity using HeLa cells infected by the single-cycle replicable HIV-1 NL4-3. Conclusion: The most potent compound was 18i with EC50=19 µM, IC50 0.9 µM and SI= 10.5. Docking studies indicated that the binding mode of the active molecule is well aligned with the known HIV-1 integrase inhibitors.

Synthesis, Biological Evaluation, and Molecular Docking Studies of Novel 4-[4-Arylpyridin-1(4H)-yl]benzoic Acid Derivatives as Anti-HIV-1 Agents

2017 ◽  
Vol 14 (12) ◽  
pp. e1700295 ◽  
Author(s):  
Saghi Sepehri ◽  
Sepehr Soleymani ◽  
Rezvan Zabihollahi ◽  
Mohammad R. Aghasadeghi ◽  
Mehdi Sadat ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Benzoic Acid ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Benzoic Acid Derivatives ◽  
Anti Hiv ◽  
Hiv 1

scholarly journals Design, Synthesis and Docking Studies of New 4-hydroxyquinoline-3-carbohydrazide Derivatives as Anti-HIV-1 Agents

Drug Research ◽  
2013 ◽  
Vol 63 (04) ◽  
pp. 192-197 ◽  
Author(s):  
Z. Hajimahdi ◽  
R. Zabihollahi ◽  
M. Aghasadeghi ◽  
A. Zarghi
Keyword(s):  
Docking Studies ◽  
Design Synthesis ◽  
Anti Hiv ◽  
Hiv 1

SYNTHESIS AND ANTI-HIV EVALUATION OF SUBSTITUTED INDOLE-3-CARBALDEHYDE DERIVATIVES

INDIAN DRUGS ◽  
2020 ◽  
Vol 57 (02) ◽  
pp. 18-26
Author(s):  
Pankaj Wadhwa ◽  
Priti Jain ◽  
Hemant R Jadhav
Keyword(s):  
Reverse Transcriptase ◽  
In Silico ◽  
Docking Studies ◽  
Significant Inhibition ◽  
Hiv Integrase ◽  
Starting Point ◽  
Hiv Integrase Inhibitors ◽  
Anti Hiv ◽  
Hiv 1

In the present study, a series of indole-3-carbaldehydes having substituted N-sulfonyl phenyl or Nphenacyl group was synthesized and evaluated for anti-HIV activity, in particular, in vitro and in silico HIV-1 integrase inhibition. Three compounds (8b, 8c and 8g) exhibited significant inhibition of HIV-1 IN (IC50 ≤5.32 μM). Molecular docking studies were also performed to justify the IN inhibition and in vitro in silico correlation was drawn. Compound 8b exhibited significant anti-HIV activity against HIV-1 strain IIIB (IC50 3.16 μM). HIV integrase inhibitors are also reported to inhibit reverse transcriptase. When 8b was further examined against various single and double mutant reverse transcriptase (RT) strains, it showed promising activity against E138K with IC50 value of 2.43 μM with safety index of 3. Therefore, compound 8b can be a starting point for the development of dual inhibitors of HIV integrase as well as reverse transcriptase.

Molecular Docking Studies and Synthesis of Amino-oxy-diarylquinoline Derivatives as Potent Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

Drug Research ◽  
2019 ◽  
Vol 69 (12) ◽  
pp. 671-682 ◽  
Author(s):  
Arthit Makarasen ◽  
Mayuso Kuno ◽  
Suwicha Patnin ◽  
Nanthawan Reukngam ◽  
Panita Khlaychan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Lymphoblastic Leukemia ◽  
Docking Studies ◽  
Elisa Method ◽  
Reverse Transcriptase Inhibitors ◽  
Anti Hiv Agents ◽  
Near Future ◽  
Anti Hiv ◽  
Hiv 1

AbstractIn this study, amino-oxy-diarylquinolines were designed using structure-guided molecular hybridization strategy and fusing of the pharmacophore templates of nevirapine (NVP), efavirenz (EFV), etravirine (ETV, TMC125) and rilpivirine (RPV, TMC278). The anti-HIV-1 reverse transcriptase (RT) activity was evaluated using standard ELISA method, and the cytotoxic activity was performed using MTT and XTT assays. The primary bioassay results indicated that 2-amino-4-oxy-diarylquinolines possess moderate inhibitory properties against HIV-1 RT. Molecular docking results showed that 2-amino-4-oxy-diarylquinolines 8(a-d) interacted with the Lys101 and His235 residue though hydrogen bonding and interacted with Tyr318 residue though π-π stacking in HIV-1 RT. Furthermore, 8a and 8d were the most potent anti-HIV agents among the designed and synthesized compounds, and their inhibition rates were 34.0% and 39.7% at 1 µM concentration. Interestingly, 8a was highly cytotoxicity against MOLT-3 (acute lymphoblastic leukemia), with an IC50 of 4.63±0.62 µg/mL, which was similar with that in EFV and TMC278 (IC50 7.76±0.37 and 1.57±0.20 µg/ml, respectively). Therefore, these analogs of the synthesized compounds can serve as excellent bases for the development of new anti-HIV-1 agents in the near future.

scholarly journals Synthesis and Inhibiting Activity of Some 4-Hydroxycoumarin Derivatives on HIV-1 Protease

2011 ◽  
Vol 2011 ◽  
pp. 1-9
Author(s):  
Stancho Stanchev ◽  
Frank Jensen ◽  
Anton Hinkov ◽  
Vasil Atanasov ◽  
Petia Genova-Kalou ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cytopathic Effect ◽  
Carbonyl Oxygen ◽  
Docking Studies ◽  
Hydroxyl Groups ◽  
Virus Infectivity ◽  
Inhibiting Activity ◽  
Anti Hiv ◽  
Hiv 1 ◽  
Antiprotease Activity

Six novel 4-hydroxycoumarin derivatives were rationally synthesized, verified, and characterized by molecular docking using crystal HIV-1 protease. Molecular docking studies predicted antiprotease activity of (7) and (10). The most significant functional groups, responsible for the interaction with HIV-1 protease by hydrogen bonds formation are pyran oxygen, atom, lactone carbonyl oxygen and one of the hydroxyl groups. The newly synthesized compounds were biologically tested in MT-4 cells for inhibiting HIV-1 replication, exploring the protection of cells from the cytopathic effect of HIV measured by cell survival in MTT test. One derivative −7 showed 76–78% inhibition of virus infectivity with IC50 = 0.01 nM, much less than the maximal nontoxic concentration (1 mM). Antiprotease activity of 7 in two different concentrations was detected to be 25%. Nevertheless, the results of study of (7) encourage using it as a pharmacophore for further synthesis and evaluation of anti-HIV activity.

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