Development of antibacterial conjugates using sulfamethoxazole with monocyclic terpenes: A systematic medicinal chemistry based computational approach

Highlights • Development of novel antibacterial conjugate agents are described computationally combining sulfamethoxazole with 6 monoterpenes followed by azo-dye synthesis. • Antibacterial activity of monoterpenes and proposed conjugates were evaluated computationally using molecular docking against...

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Bibliographic Details
Published in:Computer methods and programs in biomedicine 2017-03, Vol.140, p.185-194
Main Authors: Swain, Shasank S, Paidesetty, Sudhir K, Padhy, Rabindra N
Format: Article
Language:English
Subjects:
Amino Acid Sequence
Anti-Bacterial Agents - chemistry
Anti-Bacterial Agents - pharmacology
Bacteria - drug effects
Bacteria - enzymology
Chemistry, Pharmaceutical
Computer Simulation
Dihydropteroate synthase
Dihydropteroate Synthase - chemistry
Drug Resistance, Multiple, Bacterial
Internal Medicine
Microbial Sensitivity Tests
Molecular docking
Monoterpene conjugates
Other
PASS prediction
Sequence Homology, Amino Acid
Sulfamethoxazole
Sulfamethoxazole - chemistry
Sulfamethoxazole - pharmacology
Terpenes - chemistry
Toxicity assessment
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Summary:Highlights • Development of novel antibacterial conjugate agents are described computationally combining sulfamethoxazole with 6 monoterpenes followed by azo-dye synthesis. • Antibacterial activity of monoterpenes and proposed conjugates were evaluated computationally using molecular docking against target enzymes, DHPSs of 5 bacteria. • Standardized drug-like parameters such as, Lipinski rule of five, toxicity and lethal dose values too are predicted computationally. • This computational work helped to locate conjugates of sulfamethoxazole with thymol, and its synthesis and characterization as a new drug and in vitro tested against pathogenic bacteria with in vivo toxicity study.
ISSN:0169-2607
1872-7565
DOI:10.1016/j.cmpb.2016.12.013