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Albany 2019: 20th Conversation - Abstracts

category image Albany 2019
Conversation 20
June 11-15 2019
Adenine Press (2019)

A Novel Indoline scaffold based Antibacterial Compound Designing and Pharmacological Evaluation using Chemoinformatics approach

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 (Kim et al., 2008; Kaplancikli et al., 2007). Nowadays combination therapies offer a competent approach to counteract antibiotic resistance in bacteria (Singh et al., 2016, 2017). 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 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.

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References
    Kim, S.W.; Kuti, J.L.; Nicolan, D.P.(2008). Inhaled antimicrobial therapies for respiratory infections. Curr. Infect. Dis. Rep., 10(1), 29-36.

    Kaplancikli Z.A., Turan-Zitouni G., Ozdemir A., Revial G., Guven K. (2007). Phosphorous Sulfur Silicon Relat. Elem., 182(4), 749-764.

    Singh, V.K; Kumar, N.; Chandra, R. Structural Insights of Induced Pluripotent Stem Cell Regulatory Factors Oct4 and Its Interaction with Sox2 and Fgf4 Gene. Adv(2017). Biotechno. Biochem, J119.

    4 Singh, V.K.; Kumar, N.; Kalsan, M.; Saini, A.; Chandra, R. A (2016). Novel Peptide Thrombopoietin Mimetic Designing and Optimization Using Computational Approach. Front Bioeng Biotechnol. 4(69).

Aarushi Singh and
Ramesh Chandra

Drug Discovery & Development Laboratory
Department of Chemistry
University of Delhi
Delhi-110007, India.

E-mail: acbrdu@hotmail.com