2D and 3D QSAR of Benzimidazole Analogues as Novel HIV-1 Non Nucleoside Reverse Transcriptase Inhibitors

Patil, Shital; Asgaonkar, Kalyani; Chitre, Trupti S.; Bhat, Vedika; Ethape, Sayali; Sujalegaonkar, Anagha G; Bhalekar, Sudeep

doi:10.5530/ijper.51.2s.58

Cited by 4 publications

(5 citation statements)

References 12 publications

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“…Polyfunctionalized organic compounds have played important roles in the drug discovery process . Appropriately substituted organic compounds and heterocycles have found diverse therapeutic applications, including anti HIV, anthelmintics, anticancers, and antimicrobials . The benzimidazole ring system is quite common amongst heterocyclic pharmacophores.…”

Section: Introductionmentioning

confidence: 99%

“…The benzimidazole ring system is quite common amongst heterocyclic pharmacophores. In addition to the wide therapeutic applications of the benzimidazole scaffold, literature surveys revealed that 2‐phenylbenzimidazole derivatives showed an antibacterial activity of varying potency against different bacterial strains . Other heterocycles, such as pyrazole and 1,2,3‐triazole have also been reported to possess different degrees of antibacterial activity.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis and Antibacterial Evaluation of New2‐Phenylbenzimidazole Derivatives

et al. 2019

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Bacterial DNA gyrase and topoisomerase IV are well-characterized targets for both fluoroquinolones (e. g. Ciprofloxacin), which inhibit the catalytic subunits GyrA/ParC, and aminocoumarins (e. g. Novobiocin), which act as GyrB/ParE ATPase inhibitors. Due to the emergence of resistance to the first class, and the safety issues related to the latter, current research is aimed at developing novel synthetic inhibitors for GyrB/ParE in order to overcome the limitations of available drugs. A novel series of benzimidazole derivatives, carrying various functional groups or heterocyclic rings, were synthesized and evaluated for their in vitro antibacterial effect. The majority of the new benzimidazole derivatives showed Gram positive antibacterial activity . Compounds 7 d, 12 a,b and 14 a were selected for the assessment of their binding affinity and enzyme inhibitory activity against the E.coli DNA gyrase and the S. aureus topoisomerase IV. The results revealed good binding as well as dual inhibition against both enzymes. Compounds 7 d (% inhibition 87.71, IC 50 : 0.61 uM) and 14 a (% inhibition: 89.3, IC 50 : 0.58 uM) showed the best results against the E.coli DNA gyrase and the S. aureus topoisomerase IV, respectively. In silico studies revealed a potential good oral absorption of compounds due to compatibility with Lipinski's rule of five. Compound 14 a showed both good druglikeness (3.76) and drug score (0.76) values giving it potential as a promising new drug.[a] O.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis and Antibacterial Evaluation of New2‐Phenylbenzimidazole Derivatives

et al. 2019

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“…The molecular docking studies were performed with autodock Software. [19][20][21] ChemDraw Ultra 8.0 software was used to draw the structures of all the designed molecules. 2D structures were changed to 3D format.…”

Section: Methodsmentioning

confidence: 99%

“…Uni-Column statistics for training set and test set were generated to check correctness of selection criteria for training and test set molecules. [20][21]…”

Section: Qsarmentioning

confidence: 99%

QSAR and Molecular Docking Studies of 5-benzylideno- 2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5H)ones Derivatives as Antimicrobial Activity

Chitre¹,

Parse²,

Asgaonkar³

et al. 2023

Ind. J. Pharm. Edu. Res

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To overcome the drug resistance and enhance biological activity, hybridization is the best strategy. Hybrids of 1,2,4-triazole were found to be highly active against drug-resistant pathogens and shown potential antibacterial activity. 4 Hence, 1,2,4-triazole and thiazolinone together as a hybrid have been reported to possess Staphylococcus aureus antibacterial activity. 17 Quantitative Structure-Activity relationship (QSAR) is a powerful tool for drug design. It gives an idea about the relationship between chemical structure and biological activity. [18][19] In present study we have attempted to optimize the triazole-thiazolinone pharmacophore for antibacterial activity by two dimensional (2D) and threedimensional Quantitative structure activity relationship (3D QSAR). New compounds were designed by using Combilib tool in V-Life software and were screened by Lipinski filter. The compounds having the Lipinski score of 5 were subjected to the molecular docking process by using the autodock software.

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“…The biological activity of the chemical compounds has correlation with their physicochemical properties, which are known as molecular descriptors 24 . Recently QSAR models are developed for new drug designing in cancer therapy 25 and anti-HIV therapy 26 . We use the QSARINS software 27 for building a Multiple Linear Regression (MLR) model to recognize a potential flavonoid as Syk protein inhibitor.…”

Section: Ijpsr (2018) Volume 9 Issue 5 (Research Article)mentioning

confidence: 99%

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2018

IJPSR

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Spleen tyrosine kinase (Syk) is a member of tyrosine kinase family protein. Syk protein plays a vital role during intracellular signal transduction from high affinity IgE receptor (F cε RI) in allergic reaction. Flavonoids are well known compounds for their anti-allergic properties. In this present work, thirty-four structurally similar flavonoids are investigated as Syk inhibitors by using 3-dimensional quantitative structure-activity relationship (QSAR) models and molecular docking studies. By applying genetic algorithm ( Pharmacokinetics study of chrysin shows that the gastrointestinal absorption of chrysin is high with bioavailability score of 0.55. The current work will help in drug design of human Syk inhibitors and provides information for molecular level of interactions between Syk and the flavonoid group of compounds.

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2D and 3D QSAR of Benzimidazole Analogues as Novel HIV-1 Non Nucleoside Reverse Transcriptase Inhibitors

Cited by 4 publications

References 12 publications

Synthesis and Antibacterial Evaluation of New2‐Phenylbenzimidazole Derivatives

Synthesis and Antibacterial Evaluation of New2‐Phenylbenzimidazole Derivatives

QSAR and Molecular Docking Studies of 5-benzylideno- 2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5H)ones Derivatives as Antimicrobial Activity

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