CoMFA and coMSIA 3d qsar studies on pimarane cyclooxygenase-2 (COX-2) inhibitors

Although almost fully automated, the discovery of novel, effective, and safe drugs is still a long-term and highly expensive process. Consequently, the need for fleet, rational, and cost-efficient development of novel drugs is crucial, and nowadays the advanced in silico drug design methodologies seem to effectively meet these issues. The aim of this chapter is to provide a comprehensive overview of some of the current trends and advances in the in silico design of novel drug candidates with a special emphasis on 6-fluoroquinolone (6-FQ) antibacterials as potential novel Mycobacterium tuberculosis DNA gyrase inhibitors. In particular, the chapter covers some of the recent aspects of a wide range of in silico drug discovery approaches including multidimensional machine-learning methods, ligand-based and structure-based methodologies, as well as their proficient combination and integration into an intelligent virtual screening protocol for design and optimization of novel 6-FQ analogs.

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Integrated in Silico Methods for the Design and Optimization of Novel Drug Candidates

Minovski

Novič

2017

Oncology

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CoMFA and coMSIA 3d qsar studies on pimarane cyclooxygenase-2 (COX-2) inhibitors

Abstract: Comparative molecular field analysis and comparative molecular similarity indices analysis were performed on twenty five analogues of pimarane COX-2 inhibitor to optimize their cyclooxygenase-2 (COX-2) selective anti-inflammatory activities.

Cited by 3 publications

References 10 publications

The Use of Qsar and Computational Methods in Drug Design

The Use of Qsar and Computational Methods in Drug Design

Integrated in Silico Methods for the Design and Optimization of Novel Drug Candidates

Integrated in Silico Methods for the Design and Optimization of Novel Drug Candidates

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