Novel Etodolac-Based 1,2,4-Triazole Derivatives as Antimicrobial Agents: Synthesis, Biological Evaluation, and Molecular Docking Study

2020 ◽  
Vol 56 (12) ◽  
pp. 2179-2187
Author(s):  
A. Shaik ◽  
A. T. Rao ◽  
D. V. Venkatarao ◽  
S. V. M. Mohan Rao ◽  
P. V. V. N. Kishore
Keyword(s):  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Docking Study ◽  
Biological Evaluation ◽  
Molecular Docking Study ◽  
Triazole Derivatives

Tetrazoloquinoline-1,2,3-Triazole Derivatives as Antimicrobial Agents: Synthesis, Biological Evaluation and Molecular Docking Study

2020 ◽  
pp. 1-22
Author(s):  
Mubarak H. Shaikh ◽  
Dnyaneshwar D. Subhedar ◽  
Satish V. Akolkar ◽  
Amol A. Nagargoje ◽  
Vijay M. Khedkar ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Docking Study ◽  
Biological Evaluation ◽  
Molecular Docking Study ◽  
Triazole Derivatives

Synthesis, Biological Evaluation and Molecular Docking Study of Pyrazole, Pyrazoline Clubbed Pyridine as Potential Antimicrobial Agents

2020 ◽  
Vol 18 (3) ◽  
pp. 306-314 ◽  
Author(s):  
Nisheeth C. Desai ◽  
Darshita V. Vaja ◽  
Krunalsinh A. Jadeja ◽  
Surbhi B. Joshi ◽  
Vijay M. Khedkar
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Docking Study ◽  
Biological Evaluation ◽  
Mass Spectral Data ◽  
Molecular Docking Study ◽  
Mass Spectral ◽  
Chemical Structures ◽  
Subunit B

Introduction: In continuation of our efforts to find new antimicrobials, herein we report the synthesis of various pyrazole, pyrazoline, and pyridine based novel bioactive heterocycles (3a-t). Methods: Newly synthesized compounds were analysed for their antimicrobial activity. Compounds 3c, 3h, 3i, 3k, 3n, and 3q showed significant antimicrobial activity. Results: Molecular docking study for the most active analogues against DNA gyrase subunit b (PDB ID: 1KZN) corroborated well with the observed antimicrobial potency exhibiting significant binding affinity. Conclusion: Interpretation of the chemical structures reported in this paper was based on IR, 1H NMR, 13C NMR, and mass spectral data.

1,2,3-Triazole derivatives as antitubercular agents: synthesis, biological evaluation and molecular docking study

MedChemComm ◽  
2015 ◽  
Vol 6 (6) ◽  
pp. 1104-1116 ◽  
Author(s):  
Mubarak H. Shaikh ◽  
Dnyaneshwar D. Subhedar ◽  
Laxman Nawale ◽  
Dhiman Sarkar ◽  
Firoz A. Kalam Khan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Click Chemistry ◽  
Docking Study ◽  
Biological Evaluation ◽  
Cytotoxic Activities ◽  
Antitubercular Agents ◽  
Molecular Docking Study ◽  
Triazole Derivatives

A library of thirty one 1,2,3-triazole derivatives efficiently preparedviaclick chemistry and evaluated for their antitubercular, antioxidant, and cytotoxic activities.

Design, Synthesis, Antimicrobial and Anti-biofilm Evaluation, and Molecular Docking of Newly Substituted Fluoroquinazolinones

2019 ◽  
Vol 15 (6) ◽  
pp. 659-675
Author(s):  
Mohamed F. Zayed ◽  
Sabrin R.M. Ibrahim ◽  
EL-Sayed E. Habib ◽  
Memy H. Hassan ◽  
Sahar Ahmed ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antimicrobial Agents ◽  
Receptor Site ◽  
Docking Study ◽  
Diffusion Method ◽  
Molecular Docking Study ◽  
Active Compounds ◽  
Highly Active ◽  
Strong Binding ◽  
Agar Disc

Background: Quinazolines and quinazolinones derivatives are well known for their important range of therapeutic activities. Objective: The study aims to carry out the synthesis of some derivatives of substituted fluoroquinazolinones based on structure-based design and evaluation of their antibacterial, antifungal, and anti-biofilm activities. Methods: Compounds were chemically synthesized by conventional methods. Structures were established on the basis of spectral and elemental analyses. The antimicrobial potential was tested against various microorganisms using the agar disc-diffusion method. MIC and MBC as well as anti-biofilm activity for the highly active compounds were assessed. Moreover, the computational studies were performed using Auto dock free software package (version 4.0) to explain the predicted mode of binding. Results: All derivatives (5-8), (10a-g), and (A-H) were biologically tested and showed significant antimicrobial activity comparable to the reference compounds. Compounds 10b, 10c, and 10d had a good MIC and MBC against Gram-positive bacteria, whereas 10b and 10d showed significant MIC and MBC against Gram-negative bacteria. However, compounds E and F exhibited good MIC and MBC against fungi. Compound 10c and 8 exhibited significant anti-biofilm activity towards S. aureus and M. luteus. Molecular docking study revealed a strong binding of these derivatives with their receptor-site and detected their predicted mode of binding. Conclusion: The synthesized derivatives showed promising antibacterial, antifungal, and antibiofilm activities. Modeling study explained their binding mode and showed strong binding affinity with their receptor-site. The highly active compounds 5 and 10c could be subjected to future optimization and investigation to be effective antimicrobial agents.

Structure-Based Design, Synthesis, Biological Evaluation and Molecular Docking Study of 4-Hydroxy-N'-methylenebenzohydrazide Derivatives Acting as Tyrosinase Inhibitors with Potentiate Anti-Melanogenesis Activities

2020 ◽  
Vol 16 (7) ◽  
pp. 892-902 ◽  
Author(s):  
Aida Iraji ◽  
Mahsima Khoshneviszadeh ◽  
Pegah Bakhshizadeh ◽  
Najmeh Edraki ◽  
Mehdi Khoshneviszadeh
Keyword(s):  
Molecular Docking ◽  
Active Site ◽  
Competitive Inhibition ◽  
Docking Study ◽  
Biological Evaluation ◽  
Primary Response ◽  
Ratio Method ◽  
Molecular Docking Study ◽  
Metal Chelating

Background: Melanogenesis is a process of melanin synthesis, which is a primary response for the pigmentation of human skin. Tyrosinase is a key enzyme, which catalyzes a ratelimiting step of the melanin formation. Natural products have shown potent inhibitors, but some of these possess toxicity. Numerous synthetic inhibitors have been developed in recent years may lead to the potent anti– tyrosinase agents. Objective: A number of 4-hydroxy-N'-methylenebenzohydrazide analogues with related structure to chalcone and tyrosine were constructed with various substituents at the benzyl ring of the molecule and evaluate as a tyrosinase inhibitor. In addition, computational analysis and metal chelating potential have been evaluated. Methods: Design and synthesized compounds were evaluated for activity against mushroom tyrosinase. The metal chelating capacity of the potent compound was examined using the mole ratio method. Molecular docking of the synthesized compounds was carried out into the tyrosine active site. Results: Novel 4-hydroxy-N'-methylenebenzohydrazide derivatives were synthesized. The two compounds 4c and 4g showed an IC50 near the positive control, led to a drastic inhibition of tyrosinase. Confirming in vitro results were performed via the molecular docking analysis demonstrating hydrogen bound interactions of potent compounds with histatidine-Cu+2 residues with in the active site. Kinetic study of compound 4g showed competitive inhibition towards tyrosinase. Metal chelating assay indicates the mole fraction of 1:2 stoichiometry of the 4g-Cu2+ complex. Conclusion: The findings in the present study demonstrate that 4-Hydroxy-N'- methylenebenzohydrazide scaffold could be regarded as a bioactive core inhibitor of tyrosinase and can be used as an inspiration for further studies in this area.

scholarly journals Synthesis, Biological Evaluation and Molecular Docking Study of Hydrazone-Containing Pyridinium Salts as Cholinesterase Inhibitors

2016 ◽  
Vol 64 (9) ◽  
pp. 1281-1287 ◽  
Author(s):  
Sulunay Parlar ◽  
Gulsah Bayraktar ◽  
Ayse Hande Tarikogullari ◽  
Vildan Alptüzün ◽  
Ercin Erciyas
Keyword(s):  
Molecular Docking ◽  
Cholinesterase Inhibitors ◽  
Docking Study ◽  
Biological Evaluation ◽  
Pyridinium Salts ◽  
Molecular Docking Study

Synthesis, Biological Evaluation of ortho-Carboxamidostilbenes as Potential Inhibitors of Hyperglycemic Enzymes, and Molecular Docking Study

2021 ◽  
pp. 131007
Author(s):  
Norhadi Mohamad ◽  
Phua Yoong Hui ◽  
Mohamad Hafizi Abu Bakar ◽  
Mohammad Tasyriq Che Omar ◽  
Habibah A. Wahab ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Biological Evaluation ◽  
Molecular Docking Study ◽  
Potential Inhibitors
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