k-nearest neighbor molecular field analysis based 3D-QSAR and in silico ADME/T studies of cinnamoyl derivatives as HIV-1 integrase inhibitors

Srivastav, Vijay Kumar; Tiwari, Mayank

doi:10.1007/s00044-014-1183-x

Cited by 5 publications

(3 citation statements)

References 41 publications

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“…In silico prediction of ADME properties and toxicity risks i.e. MUT and TUM, IRR and RPRD of compounds was done by Qikprop module of Schrodinger suite 2010 [25][26][27][28] and DataWarrior [29][30][31] , respectively.…”

Section: Drug-likeness and In Silico Adme/t Studymentioning

confidence: 99%

Synthesis and Evaluation of Antihyperglycemic Activity of 1, 4-Benzothiazepine-2-One Derivatives in Alloxan Induced Diabetic Rats

Srivastav¹,

Tiwari²

2021

ijps

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Section: Drug-likeness and In Silico Adme/t Studymentioning

confidence: 99%

Synthesis and Evaluation of Antihyperglycemic Activity of 1, 4-Benzothiazepine-2-One Derivatives in Alloxan Induced Diabetic Rats

Srivastav¹,

Tiwari²

2021

ijps

Self Cite

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“…The optimum k value was selected by optimization through the leave-one-out (LOO) cross-validation or by classi¯cation of test sets. 32,33 These steps have been followed by us in the study performed. A typical approach using conventional QSAR requires signi¯cant statistical expertise and time as it involves a series of steps, including property calculations, training and test set de¯nition, variable selection, and¯nally model generation.…”

Section: Knn-molecular¯eld Analysis (Knn-mfa) Qsar Model Developmentmentioning

confidence: 99%

Understanding the quantitative structure–activity relationship of acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

Sharma

Piplani

2015

J. Theor. Comput. Chem.

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Alzheimer's disease (AD) is the most common cause of dementia in old aged people and clinically used drugs for treatment are associated with side e®ects. Thus, there is a current demand for the discovery and development of new potential molecules. However, the recent advances in drug therapy have challenged the predominance of the disease. In this manuscript, an attempt has been made to develop the 2D and 3D quantitative structure-activity relationship (QSAR) models for a series of rutaecarpine, quinazolines and 7,8-dehydrorutaecarpine derivatives to obtain insights to Acetylcholinesterase (AChE) inhibition. Five di®erent QSAR models have been generated and validated using a set of 52 compounds comprising of varying sca®olds with IC 50 values ranging from 11,000 nM to 0.6 nM. These AChE-speci¯c prediction models (M1-M5) adequately re°ect the structure-activity relationship of the existing AChE inhibitors. Out of all developed models, QSAR model generated using ADME properties has been found to be the best with satisfactory statistical signi¯cance (regression (r 2 ) of 0.9309 and regression adjusted coe±cient of variation (r 2 adj ) of 0.9194). The QSAR models highlight the importance of aromatic moiety as their presence in the structure in°uence the biological activity. Additional insights on the compounds show that acyclic amines attached to side chain have lower activity than cyclic amines. The QSAR models pinpointing structural basis for the AChEIs suggest new guidelines for the design of novel molecules.

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“…Due to wide range of biological activity, synthesis of coumarins in laboratory has now become the prime interest of medicinal chemists. Previously, several coumarin derivatives were designed as antiHIV agents by quantitative structure-activity relationship (QSAR) and docking studies [21,22] . The present study explores the synthesis and antiretroviral activity of 6-acetylcoumarin derivatives against HIV infection.…”

Section: Research Papermentioning

confidence: 99%

Synthesis and Antiretroviral Activity of 6-Acetyl-coumarin Derivatives against HIV-1 Infection

Srivastav¹,

Tiwari²,

X³

et al. 2018

pharmaceutical-sciences

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Srivastav, et al.: Synthesis and Antiretroviral Activity of 6-Acetyl-coumarin Derivatives A series of 6-acetyl-coumarin derivatives (2a-n) were synthesized and evaluated for antiretroviral activity in C8166 T-cell line infected with HxBru-Gluc strain of human immunodeficiency virus-1. Michael Addition followed by re-aromatization and subsequent acid-induced elimination of water leads to the formation of coumarin intermediate, which undergoes Claisen-Schmidt condensation with substituted bezaldehydes using silica sulphuric acid as a catalyst to form 6-acetyl-coumarin derivatives, 2a-n. In silico absorption, distribution, metabolism, excretion and toxicity parameters of compounds 2a-n were found within their reference limits. All synthesized compounds were devoid of cytotoxicity as they have shown cell viability count more than 80 % in cytotoxicity assay. Compounds 2a, 2g and 2h showed potent inhibitory activity against human immunodeficiency virus infection with IC 50 value of 4.7, 4.5 and 0.35 µM, respectively. It was found that electron-withdrawing group at phenyl ring, attached to the coumarin nucleus was crucial for activity against human immunodeficiency virus. The present study may be helpful in the development of some potent antiretroviral agents.

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k-nearest neighbor molecular field analysis based 3D-QSAR and in silico ADME/T studies of cinnamoyl derivatives as HIV-1 integrase inhibitors

Cited by 5 publications

References 41 publications

Synthesis and Evaluation of Antihyperglycemic Activity of 1, 4-Benzothiazepine-2-One Derivatives in Alloxan Induced Diabetic Rats

Synthesis and Evaluation of Antihyperglycemic Activity of 1, 4-Benzothiazepine-2-One Derivatives in Alloxan Induced Diabetic Rats

Understanding the quantitative structure–activity relationship of acetylcholinesterase inhibitors for the treatment of Alzheimer's disease

Synthesis and Antiretroviral Activity of 6-Acetyl-coumarin Derivatives against HIV-1 Infection

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