In Silico Design, Synthesis and In Vitro Evaluation of Quinazolinone Derivatives as Dipeptidyl Peptidase-4 (DPP-IV) Inhibitors

2018 ◽  
Vol 11 (3) ◽  
pp. 263-273
Author(s):  
Amit G. Nerkar ◽  
Pratibha Shinde ◽  
Sanjay D. Sawant ◽  
Atul A. Shirkhedkar ◽  
Priti Jain
Keyword(s):  
In Silico ◽  
Dipeptidyl Peptidase ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
In Silico Design ◽  
Dipeptidyl Peptidase 4 ◽  
Dpp Iv ◽  
Quinazolinone Derivatives

scholarly journals Design, synthesis, in silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel acetylcholinesterase reactivators

2021 ◽  
Vol 36 (1) ◽  
pp. 1370-1377
Author(s):  
Daniel A. S. Kitagawa ◽  
Rafael B. Rodrigues ◽  
Thiago N. Silva ◽  
Wellington V. dos Santos ◽  
Vinicius C. V. da Rocha ◽  
...  
Keyword(s):  
In Silico ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
In Silico Studies ◽  
Acetylcholinesterase Reactivators

scholarly journals Rational in silico design of novel α-glucosidase inhibitory peptides and in vitro evaluation of promising candidates

2018 ◽  
Vol 107 ◽  
pp. 234-242 ◽  
Author(s):  
Mohammed Auwal Ibrahim ◽  
Megan J. Bester ◽  
Albert W. Neitz ◽  
Anabella R.M. Gaspar
Keyword(s):  
In Silico ◽  
In Vitro Evaluation ◽  
In Silico Design ◽  
Inhibitory Peptides

Design, Synthesis and In Vitro Evaluation of 4-Oxo-6-Substituted Phenyl- 2-Thioxo1,2,3,4-Tetrahydropyrimidine-5-Carbonitrile Derivatives as HIV Integrase Strand Transfer Inhibitors

2020 ◽  
Vol 17 ◽  
Author(s):  
Pankaj Wadhwa ◽  
Priti Jain ◽  
Hemant R. Jadhav
Keyword(s):  
In Silico ◽  
Strand Transfer ◽  
Hiv Integrase ◽  
Chromosomal Dna ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
In Vitro Evaluation ◽  
Integrase Strand Transfer Inhibitors ◽  
Hiv 1

Aim:: To design, synthesis and in vitro evaluation of 4-oxo-6-substituted phenyl-2-thioxo1,2,3,4- tetrahydropyrimidine-5-carbonitrile derivatives as HIV integrase strand transfer inhibitors. Background:: Human immunodeficiency virus-1 (HIV-1), a member of retroviridae family, is the primary causative agent of acquired immunodeficiency syndrome (AIDS). Three enzymes viz: integrase (IN), reverse transcriptase (RT) and protease play important role in its replication cycle. HIV-1 integrase is responsible for the incorporation of viral DNA into human chromosomal DNA by catalyzing two independent reactions, 3′-processing (3′-P) and strand transfer (ST), which are observed as the “point of no-return” in HIV infection. Objective:: To develop inhibitors against HIV integrase strand transfer step. Methods:: Our previous results indicated that tetrahydro pyrimidine-5-carboxamide derivatives are potent HIV-1 IN inhibitors (unpublished results from our laboratory). Taking clue from above studies and our own experience, we hypothesized 4- oxo-6-substituted phenyl-2-thioxo1,2,3,4-tetrahydropyrimidine-5-carbonitrile analogues (14a to 14n) as inhibitors of HIV-1 Integrase strand transfer. As shown in figure 2, prototype compound 14 can be viewed as hybrid structure having characteristics of dihydropyrimidine derivatives 10-12 and tyrphostin 13. Result:: A total of fourteen derivatives of 4-oxo-6-substituted phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (14a-14n) were synthesized and evaluated using HIV-1 Integrase Assay Kit (Xpressbio Life Science Products, USA). The percentage inhibition of all compounds was investigated at 10 μM concentration and IC50 value of few highly active compounds was studied. The obtained results were validated by in silico molecular docking study using Glide (maestro version 9.3, Schrödinger suite) in extra precision (XP) mode. Conclusion:: Fourteen 4-oxo-6-substituted phenyl-2-thioxo 1,2,3,4-tetrahydropyrimidine-5-carbonitrile analogues were synthesized and evaluated for HIV-1 IN inhibitory activity. Three compounds 14a, 14e, and 14h exhibited significant percentage inhibition of HIV-1 IN. There was good in vitro - in silico correlation. However, none of the derivative was active against HIV-1 and HIV-2 below their cytotoxic concentration. It needs to be seen whether these compounds can be explored further for their anti-HIV or cytotoxic potential.

Design, synthesis, in silico, and in vitro evaluation of novel pyrimidine phosphonates with cytotoxicity against breast cancer cells

2013 ◽  
Vol 23 (1) ◽  
pp. 317-328 ◽  
Author(s):  
Nanda Kumar Yellapu ◽  
Navya Atluri ◽  
Kalpana Kandlapalli ◽  
Ravendra Babu Kilaru ◽  
Jhansi Rani Vangavaragu ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Cancer Cells ◽  
In Silico ◽  
Breast Cancer Cells ◽  
Design Synthesis ◽  
In Vitro Evaluation
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