Hydrogen-bonding parameter and its significance in quantitative structure-activity studies

1977 ◽  
Vol 20 (8) ◽  
pp. 1071-1081 ◽  
Author(s):  
Toshio Fujita ◽  
Takaaki Nishioka ◽  
Minoru Nakajima
Keyword(s):  
Hydrogen Bonding ◽  
Quantitative Structure ◽  
Bonding Parameter ◽  
Structure Activity

scholarly journals Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 373-381
Author(s):  
Ankur Vaidya
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Docking ◽  
Caspase 3 ◽  
Predictive Ability ◽  
Quantitative Structure Activity Relationship ◽  
Docking Studies ◽  
Quantitative Structure ◽  
Structure Activity ◽  
Docking Program ◽  
Oxadiazole Derivatives

In the present study, a quantitative structure–activity relationship (QSAR) and docking studies were accomplished on a series of 1,2,4-oxadiazoles. The results of QSARs are reliable and have high predictive ability for both the internal (q2 = 0.610) and external (pred_r2 = 0.553) datasets with least standard error (SE; i.e., 0.130) and four principal components, which signifies the reliability of the generated model. Molecular docking was also reported by the GOLD docking program, which showed that the hydrogen bonding may be responsible for the activity, and may be further increased upon adding high electronegative substitutions.

Computational Approaches for the Design of Mosquito Repellent Chemicals

2020 ◽  
Vol 27 (1) ◽  
pp. 32-41 ◽  
Author(s):  
Subhash C. Basak ◽  
Apurba K. Bhattacharjee
Keyword(s):  
Computational Design ◽  
Quantitative Structure Activity Relationship ◽  
Computer Assisted ◽  
Quantitative Structure ◽  
Mosquito Repellent ◽  
Computational Approaches ◽  
Qsar Studies ◽  
Computer Assisted Design ◽  
Structure Activity ◽  
Mosquito Repellents

Background: In view of many current mosquito-borne diseases there is a need for the design of novel repellents. Objective: The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. Methods: Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. Results: Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. Conclusion: Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.

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