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Designing of a Novel Indoline Scaffold Based Antibacterial Compound and Pharmacological Evaluation Using Chemoinformatics Approach.
- Source :
-
Current topics in medicinal chemistry [Curr Top Med Chem] 2019; Vol. 18 (23), pp. 2056-2065. - Publication Year :
- 2019
-
Abstract
- Antibiotic resistance is not only a global public health threat but also a huge economic burden to our society that urgently needs to be addressed by improved antibiotics and continuing development of novel molecules to treat resistant bacterial infections. Nowadays combination therapies offer a competent approach to counteract antibiotic resistance in bacteria. Better knowledge of mechanisms of antibiotic resistance has lead to the finding of new alternatives to antibiotic therapy. Hence, in this article, we report a novel series of indoline derivatives and their computational study as potent antimicrobials. The present study investigates the indoline based derived library interaction with DNA gyrase B enzyme to be used as a potential antimicrobial drug. Computational approaches were employed to carry out the molecular interactions and pharmacological studies. In this study, we have compared indoline with its derivatives and have found that compound 13 (1m) resulted in the strong binding with the highest score (-9.02 kcal/mol) in the designed library where indoline showed (-6.43 kcal/mol). Furthermore, molecular dynamics simulation run also confirmed the strongest interaction of a compound and target protein with less RMSD and RMSF deviation of the complex. Notably, the compound was also found to possess the good pharmacological properties and pharmacokinetic properties.<br /> (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)
- Subjects :
- Anti-Bacterial Agents chemistry
Bacterial Proteins
DNA Topoisomerases genetics
DNA Topoisomerases metabolism
Drug Delivery Systems
Gene Expression Regulation, Bacterial drug effects
Gene Expression Regulation, Enzymologic drug effects
Models, Molecular
Molecular Structure
Protein Binding
Protein Conformation
Topoisomerase II Inhibitors chemistry
Anti-Bacterial Agents chemical synthesis
Anti-Bacterial Agents pharmacology
Drug Design
Indoles chemistry
Topoisomerase II Inhibitors chemical synthesis
Topoisomerase II Inhibitors pharmacology
Subjects
Details
- Language :
- English
- ISSN :
- 1873-4294
- Volume :
- 18
- Issue :
- 23
- Database :
- MEDLINE
- Journal :
- Current topics in medicinal chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 30499389
- Full Text :
- https://doi.org/10.2174/1568026619666181129125524