Biological Activity of Sporolides A and B fromSalinispora tropica:in silicoTarget Prediction Using Ligand-Based Pharmacophore Mapping andin vitroactivity Validation on HIV-1 Reverse Transcriptase

2014 ◽  
Vol 83 (3) ◽  
pp. 350-361 ◽  
Author(s):  
Kesavan Dineshkumar ◽  
Vasudevan Aparna ◽  
Kantilal Z. Madhuri ◽  
Waheeta Hopper
Keyword(s):  
Biological Activity ◽  
Reverse Transcriptase ◽  
Pharmacophore Mapping ◽  
Hiv 1

ChemInform Abstract: Synthesis and Biological Activity of Novel Nonnucleoside Inhibitors of HIV-1 Reverse Transcriptase. 2-Aryl-Substituted Benzimidazoles.

ChemInform ◽  
2010 ◽  
Vol 29 (20) ◽  
pp. no-no
Author(s):  
T. ROTH ◽  
M. L. MORNINGSTAR ◽  
P. L. BOYER ◽  
S. H. HUGHES ◽  
R. W. JUN. BUCKHEIT ◽  
...  
Keyword(s):  
Biological Activity ◽  
Reverse Transcriptase ◽  
Nonnucleoside Inhibitors ◽  
Hiv 1

Review on the Synthetic Methods of Biologically Potent Benzoxazole Derivatives

2020 ◽  
Vol 17 ◽  
Author(s):  
Subramaniyan Arulmurugan ◽  
Helen P. Kavitha ◽  
Jasmine P. Vennila
Keyword(s):  
Biological Activity ◽  
Pharmaceutical Industry ◽  
Reverse Transcriptase ◽  
Binding Affinity ◽  
Biological Activities ◽  
Transcriptase Inhibitor ◽  
Synthetic Methods ◽  
Reverse Transcriptase Inhibitor ◽  
Hiv 1 ◽  
Insecticidal Activities

Abstract:: Benzoxazole compounds have an important and broad range of biological activities. The benzoxazole and its substituted derivatives possess antimicrobial, antitumor, anti-inflammatory, antihistaminic, anti-parasitic, herbicidal, antiallergic, anti-helmintic, anti-tubercular, anticonvulsant, hypoglycaemic, HIV-1 reverse transcriptase inhibitor and insecticidal activities. It has also been shown to have binding affinity to Aβ42 fibrils. Such complex biological uses of benzoxazole compounds have inspired new efforts to find new derivatives with improved biological activity and different applications in the pharmaceutical industry. Outstanding the relevance of this structure, the purpose of this analysis is to highlight aspects published in recent years (2000-2020) on the chemistry and biological activity of benzoxazoles.

Synthesis and biological activity of new pyridone diaryl ether non-nucleoside inhibitors of HIV-1 reverse transcriptase

MedChemComm ◽  
2010 ◽  
Vol 1 (1) ◽  
pp. 79 ◽  
Author(s):  
Joshua J. Kennedy-Smith ◽  
Nidhi Arora ◽  
J. Roland Billedeau ◽  
Jennifer Fretland ◽  
Julie Q. Hang ◽  
...  
Keyword(s):  
Biological Activity ◽  
Reverse Transcriptase ◽  
Diaryl Ether ◽  
Nucleoside Inhibitors ◽  
Hiv 1

QSAR and Docking Studies of DATA Analogues as HIV-1 Reverse Transcriptase Inhibitors

2018 ◽  
Vol 16 (2) ◽  
pp. 153-159 ◽  
Author(s):  
Jianbo Tong ◽  
Shan Lei ◽  
Pei Zhan ◽  
Shangshang Qin ◽  
Yang Wang
Keyword(s):  
Biological Activity ◽  
Molecular Docking ◽  
Reverse Transcriptase ◽  
3D Qsar ◽  
Docking Studies ◽  
Reverse Transcriptase Inhibitors ◽  
Electronic Density ◽  
Topomer Comfa ◽  
Rt Inhibitors ◽  
Hiv 1

Background: Acquired Immunodeficiency Syndrome (AIDS) caused by Human Immunodeficiency Virus (HIV) has seriously threatened human health, so development of new, selective and safe non-Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) remains a high priority for medical research. Diaryltriazine (DATA) have been identified as a new class of potent nonnucleoside HIV-1 Reverse Transcriptase (RT) inhibitors. The study deals with Topomer CoMFA (Comparative Molecular Field Analysis) and molecular docking to explore the important features of DATA analogues for exerting potent HIV-1 RT inhibitors activity. Methods: In this work, 40 DATA analogues were studied using a combination of molecular modeling techniques including Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR), molecular docking, and Topomer CoMFA were used to build 3D-QSAR models. Results: The results show that the Topomer CoMFA analysis has the cross-validation q2 = 0.800, SDCV = 0.45, the non-cross-validated r2 = 0.958, SD = 0.21, and the correlation coefficient of external validation Q2 ext = 0.965 showed that the model is reasonable and credible, and has a good predictive ability. Then binding mode pattern of the compounds to the binding site of enzyme was confirmed and the mechanism of drug and acceptor was studied by docking studies, the results showed that the drug and GLU138, LYS101, THR139 sites have an obvious function, these researches have provided an useful information for designing more effective HIV-1IN inhibitors. Conclusion: A series of 40 DATAs analogues was subjected to a 3D-QSAR study. Using Topomer CoMFA 3D-QSAR method built model, and the model has shown a good predictive and statistical validation. Substituent with low electronic density in the R5 and R3 positions and substituent with high electronic density in the R2 and C2 positions will increase the biological activity, small substituent on R4 positions and naphthyloxy as the spacer group C6 substituent hydrophobic will increase biological activity. This effect is supported by Topomer CoMFA contour map and docking results of HIV-1RT inhibition active site, the results of the 3D-QSAR and docking analyses have provided a guide for the synthesis of new putative inhibitors for HIV-1RT to improved inhibitory activity.

scholarly journals Synthesis, Biological Activity, and Crystal Structure of Potent Nonnucleoside Inhibitors of HIV-1 Reverse Transcriptase That Retain Activity against Mutant Forms of the Enzyme†

2007 ◽  
Vol 50 (17) ◽  
pp. 4003-4015 ◽  
Author(s):  
Marshall L. Morningstar ◽  
Thomas Roth ◽  
David W. Farnsworth ◽  
Marilyn Kroeger Smith ◽  
Karen Watson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Biological Activity ◽  
Reverse Transcriptase ◽  
Nonnucleoside Inhibitors ◽  
Mutant Forms ◽  
Hiv 1
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