Quantitative Structure Activity Relationship studies of Antimicrobial Compounds:A Review

2021 ◽  
Vol 19 ◽  
Author(s):  
Sahaya Asirvatham ◽  
Jyoti Thakur ◽  
Savita Tauro ◽  
Bharat Dhokchawle
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Agents ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Structural Features ◽  
Activity Relationship ◽  
Antimicrobial Compounds ◽  
Quantitative Structure ◽  
Qsar Studies ◽  
Structure Activity

: With the current scenario of emerging drug-resistant microbial strains, there prevails a continuous threat to health and the development of new antimicrobial agents is a challenging task. Quantitative Structure Activity Relationship (QSAR) has proven to elevate the likelihood of finding a new pharmacophore. Intermolecular binding like hydrophobic bond, electrostatic and steric interactions helps to understand drug interaction with the receptors. Some common conclusions have been drawn after analyzing diverse case studies. Few descriptors were identified to be common in enhancing the antimicrobial activity. The structural features modifying the antimicrobial activity were analyzed using critically published results from significant QSAR studies on antimicrobial compounds. This commentary will assist the synthetic chemist to synthesize novel derivatives which could be potential antimicrobial compounds.

scholarly journals Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

2021 ◽  
Vol 22 (16) ◽  
pp. 8557
Author(s):  
Tao Huang ◽  
Guohui Sun ◽  
Lijiao Zhao ◽  
Na Zhang ◽  
Rugang Zhong ◽  
...  
Keyword(s):  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Nitroaromatic Compounds ◽  
Toxic Effects ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Modeling ◽  
Toxic Response ◽  
Qsar Studies ◽  
Structure Activity

Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure–activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Evaluation and Authorization of Chemicals) legislation have promoted the use of QSAR as it can significantly reduce living animal testing. Although numerous QSAR studies have been conducted to evaluate the toxicity of NACs, systematic reviews related to the QSAR modeling of NACs toxicity are less reported. The purpose of this review is to provide a thorough summary of recent QSAR studies on the toxic effects of NACs according to the corresponding classes of toxic response endpoints.

scholarly journals SYNTHESIS, MOLECULAR MODELING, AND QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIP STUDIES OF UNDEC-10-ENEHYDRAZIDE DERIVATIVES AS ANTIMICROBIAL AGENTS

2017 ◽  
Vol 10 (16) ◽  
pp. 94
Author(s):  
Manju Kumari ◽  
Rakesh Narang ◽  
Surendra Kumar Nayak ◽  
Sachin Kumar Singh ◽  
Vivek Gupta ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Antimicrobial Agents ◽  
Docking Study ◽  
Quantitative Structure Activity Relationship ◽  
Side Chain ◽  
Quantitative Structure ◽  
Molecular Docking Study ◽  
Qsar Studies ◽  
Structure Activity ◽  
Methoxy Groups

Objective: In recent years, an increasing frequency and severity of antimicrobial resistance to different antimicrobial agents, demands new remedies for the treatment of infections. Therefore, in this study, a series of undec-10-enehydrazide derivatives were synthesized and screened for in vitro activity against selected pathogenic microbial strains.Methods: The synthesis of the intermediate and target compounds was performed by standard procedure. Synthesized compounds were screened for antimicrobial activity by tube dilution method. Molecular docking study of synthesized derivatives was also performed to find out their interaction with the target site of β-ketoacyl-acyl carrier protein synthase III, (FabH; pdb id:3IL7) by docking technique. Quantitative structure–activity relationship (QSAR) studies were also performed to correlate antimicrobial activity with structural properties of synthesized molecules.Results: Antimicrobial screening results showed that compound 8 having benzylidine moiety with methoxy groups at meta and para position and compound 16 having 3-chloro-2-(3-flourophenyl)-4-oxoazetidine moiety was found to be most potent. QSAR studies revealed the importance of Randic topology parameter (R) in describing the antimicrobial activity of synthesized derivatives. Molecular docking study indicated hydrophobic interaction of deeply inserted aliphatic side chain of the ligand with FabH. The N-atoms of hydrazide moiety interacts with Ala246 and Asn247 through H-bonding. The m- and p-methoxy groups form H-bond with water and side chain of Arg36, respectively.Conclusion: Compound 8 having benzylidine moiety with methoxy groups at meta and para position and compound 16 having 3-chloro-2-(3- flourophenyl)-4-oxoazetidine moiety was found to most potent antibacterial and antifungal compounds, respectively.

Synthesis and quantitative structure–activity relationship (QSAR) studies of novel rosin-based diamide insecticides

RSC Advances ◽  
2014 ◽  
Vol 4 (102) ◽  
pp. 58190-58199 ◽  
Author(s):  
Jian Li ◽  
Yanqing Gao ◽  
Shibin Shang ◽  
Xiaoping Rao ◽  
Jie Song ◽  
...  
Keyword(s):  
Insecticidal Activity ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Studies ◽  
Structure Activity

The quantitative structure–activity relationship (QSAR) of two series of rosin-based diamides with insecticidal activity against P. xylostella was studied.

Sign in / Sign up

Export Citation Format

Share Document