Open AccessDesign, Synthesis, Characterization, Computational Study and In-vitro Antioxidant and Anti-inflammatory Activities of Few Novel Pyrazol-3-one Derivatives
Author(s) -
Aziz Unnisa,
B. Anupama,
Humera Banu,
Syeda Bushra Fatima,
K. N. V. Chenchu Lakshmi,
Rahamat Unissa
Publication year - 2021
Publication title -
journal of pharmaceutical research international
Language(s) - English
Resource type - Journals
ISSN - 2456-9119
DOI - 10.9734/jpri/2021/v33i28b31556
Subject(s) - adme , dpph , chemistry , lipinski's rule of five , pyrimidine , antioxidant , combinatorial chemistry , hemolysis , cheminformatics , docking (animal) , in vitro , stereochemistry , in silico , organic chemistry , biochemistry , computational chemistry , medicine , nursing , immunology , gene
Aim: To design, synthesize and perform computational study on a few Novel pyrazol-3-one derivatives.
Study design: Experimental study.
Methodology: A series of 6-aryl substituted pyrimidine azodyes were synthesized by coupling phenyl pyrimidine 2-amine with different aromatic amines. The synthetic compounds were screened for their in-vitro antioxidant and anti-inflammatory activities. The Computational study of designed compounds was done by OCHEM, Molinspiration cheminformatics, Datawarrior, and Swiss ADME. DPPH assay was used to determine the antioxidant activity and heat hemolysis method for anti-inflammatory activity.
Results: Molinspiration, Data Warrior, Ochem which are helpful to predict molecule general properties, bioactive scores, toxicity, and drug-likeness. Data Warrior results inferred that the compounds possess moderately active towards mutagenic (compound 2, 11), reproductive (compound 6, 7, 8), and highly active towards Tumorogenic (compound 2) toxicities. OCHEM results showed that most of the synthesized compounds were found to be non-inhibitors of all the subtypes of cytochrome P450 except compound 8. All compounds under this study were effective scavengers of free radicals except the compounds 1, 2, 6, 10. Invitro Anti-inflammatory studies have shown that the compounds (6, 7, 8, 9, 13) active toward heat hemolysis.
Conclusion: The synthesized compounds were comprehensively studied and targets were identified rendering them as lead molecules for further development of newer agents with greater efficacy and safety.