scholarly journals The Synthesis and In Silico Antihypertensive Activity Prognosis of New Mannich Bases Containing the 1,2,4-Triazole Moiety

2020 ◽  
Vol 14 (2) ◽  
pp. 214-220
Author(s):  
Lina Perekhoda ◽  
◽  
Victoriya Georgiyants ◽  
Hanna Yeromina ◽  
Iryna Drapak ◽  
...  
Keyword(s):  
In Silico ◽  
Mannich Bases ◽  
Antihypertensive Activity ◽  
Activity Prognosis

Hetero-Tricyclic Lead Scaffold as Novel PDE5A Inhibitor for Antihypertensive Activity: In Silico Docking Studies

2019 ◽  
Vol 15 (4) ◽  
pp. 318-333
Author(s):  
Dipak P. Mali ◽  
Neela M. Bhatia
Keyword(s):  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Antihypertensive Activity ◽  
In Silico Docking ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Nitrogen Heteroatom ◽  
Inhibitory Potential ◽  
Vlife Mds

Objective:To screen the phytochemicals for phosphodiesterase 5A (PDE5A) inhibitory potential and identify lead scaffolds of antihypertensive phytochemicals using in silico docking studies.Methods:In this perspective, reported 269 antihypertensive phytochemicals were selected. Sildenafil, a PDE5A inhibitor was used as the standard. In silico docking study was carried out to screen and identify the inhibiting potential of the selected phytochemicals against PDE5A enzyme using vLife MDS 4.4 software.Results:Based on docking score, π-stacking, H-bond and ionic interactions, 237 out of 269 molecules were selected which have shown one or more interactions. Protein residue Gln817A was involved in H-boding whereas Val782A, Phe820A and Leu804A were involved in π-stacking interaction with ligand. The selected 237 phytochemicals were structurally diverse, therefore 82 out of 237 molecules with one or more tricycles were filtered out for further analysis. Amongst tricyclic molecules, 14 molecules containing nitrogen heteroatom were selected for lead scaffold identification which finally resulted in three different basic chemical backbones like pyridoindole, tetrahydro-pyridonaphthyridine and dihydro-pyridoquinazoline as lead scaffolds.Conclusion:In silico docking studies revealed that nitrogen-containing tetrahydro-pyridonaphthyridine and dihydro-pyridoquinazoline tricyclic lead scaffolds have emerged as novel PDE5A inhibitors for antihypertensive activity. The identified lead scaffolds may provide antihypertensive lead molecules after its optimization.

Mannich bases of 7-piperazinylquinolones and kojic acid derivatives: Synthesis, in vitro antibacterial activity and in silico study

2013 ◽  
Vol 68 ◽  
pp. 185-191 ◽  
Author(s):  
Saeed Emami ◽  
Ebrahim Ghafouri ◽  
Mohammad Ali Faramarzi ◽  
Nasrin Samadi ◽  
Hamid Irannejad ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
In Silico ◽  
Kojic Acid ◽  
Mannich Bases ◽  
In Silico Study ◽  
In Vitro Antibacterial Activity

ChemInform Abstract: Mannich Bases of 7-Piperazinylquinolones and Kojic Acid Derivatives: Synthesis, in vitro Antibacterial Activity and in silico Study.

ChemInform ◽  
2014 ◽  
Vol 45 (12) ◽  
pp. no-no ◽  
Author(s):  
Saeed Emami ◽  
Ebrahim Ghafouri ◽  
Mohammad Ali Faramarzi ◽  
Nasrin Samadi ◽  
Hamid Irannejad ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
In Silico ◽  
Kojic Acid ◽  
Mannich Bases ◽  
In Silico Study ◽  
In Vitro Antibacterial Activity

scholarly journals Synthesis of Novel 2(3H)-Benzoxazolone Mannich Bases as Potential Agents for Future Studies of Cancer Treatment

2021 ◽  
pp. 23-30
Author(s):  
Emine Erdag
Keyword(s):  
Cytotoxic Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
In Silico ◽  
Cancer Cell Lines ◽  
Mannich Bases ◽  
Pharmaceutical Chemistry ◽  
Cytotoxic Activities ◽  
In Silico Prediction ◽  
Cytotoxicity Studies

Aims: In this study, a series of new Mannich bases of 2(3H)-benzoxazolone derivatives containing substituted cyclic amine moieties with a potential to show cytotoxic activity have been prepared. In order to develop effective anticancer agents against various cancer cell lines, it is essential to study the structure activity relationship and the effect of different substituents on the activity of heterocyclic scaffolds which were known to have cytotoxic activities. Study Design: In silico and experimental design. Place and Duration of Study: Pharmaceutical Chemistry Department, Faculty of Pharmacy, Near East University, Nicosia, Cyprus, between January 2019- September 2020. Methodology: In this work, 2(3H)-benzoxazolone derivatives were prepared by Mannich reaction. The synthesis and structural characterization of the compounds were performed experimentally by FT-IR, 1H NMR, 13C NMR spectra and elemental analysis. In silico prediction of cell line cytotoxicity with PASS based CLC-Pred tool was performed to predict cytotoxicity of the compounds against different tumor cell lines. Results: In silico prediction results for the compounds showed that all benzoxazolone derivatives have cytotoxic activity against different cell lines and tumor types. It was clearly understood that the cytotoxicity of the compounds was affected by the substituents on their piperazine moieties and by the substituents on benzoxazolone core structure. Conclusion: In conclusion, newly synthesized Mannich bases of benzoxazolone derivatives were reported for the first time which may have a potential to show anticancer activities at different cancer cell lines. The efficiency of new compounds against cancer could be found via PASS based CLC-Pred database and could be further investigated by in vivo experimental cytotoxicity studies in the future to design new anticancer drug candidates.

scholarly journals ANTI CANCER STUDIES OF SELECTIVE MANNICH BASES BY IN SILICO METHOD

2018 ◽  
Vol 10 (2) ◽  
pp. 81 ◽  
Author(s):  
L. Muruganandam ◽  
Maheswari R.
Keyword(s):  
Estrogen Receptor ◽  
In Silico ◽  
Mannich Bases ◽  
Receptor Protein ◽  
Crystallographic Structure ◽  
Anticancer Activities ◽  
Standard Drug ◽  
Estrogen Receptor Protein ◽  
Discovery Studio

Objective: To evaluate the anticancer activities of selective Mannich bases by in silico methods.Methods: X-ray crystallographic structure of Estrogen receptor protein (PDB ID 2YAT) was downloaded from the protein data bank (PDB) and is docked with the target Mannich bases using Accelyrs Discovery Studio client version 2.5 software.Results: Based on the in silico analysis results of the target compounds with standard drug tamoxifen, the best-docked compound is identified and its anticancer activity is confirmed by using in vitro MTS analysis using Raju and Jurkat cell lines.Conclusion: The mannich base compound N-[(Diphenylamino) methyl] acetamide showed fourfold higher activity than standard drug tamoxifen, may be used to overcome the drug resistance of Estrogen receptor protein.

PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity

2021 ◽  
Author(s):  
Valeria V. Kleandrova ◽  
Julio A. Rojas-Vargas ◽  
Marcus T. Scotti ◽  
Alejandro Speck-Planche
Keyword(s):  
In Silico ◽  
Antihypertensive Activity ◽  
In Silico Design

Design and in silico Evaluation of Some Pyridine Derivatives for Antihypertensive Activity

2021 ◽  
Vol 6 (3) ◽  
pp. 217-221
Author(s):  
A. Gunjal ◽  
S. Katti
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antihypertensive Activity ◽  
Computational Studies ◽  
Pyridine Derivatives ◽  
Pharmacological Profile ◽  
Dihydropyridine Derivatives

A novel series of 2,4,6-trisubstituted 1,4-dihydropyridine derivatives was designed and utilized for the computational studies for predicting absorption, distribution metabolism, elimination (ADME), pharmacological profile, toxicity and molecular docking of these derivatives. Some of the derivatives were found to have significant antihypertensive activity without toxicity.

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