Abstract

Design, efficient new synthesis, evaluation of antimicrobial activity and molecular modelling studies of novel aryl substituted urea derivatives

Author(s): Jalapathi Pochampally*, Anil Valeru, Ramesh Macha, Kishorekumar A, Parthasarathy Tigulla, Bharath Gandu and Gangagnirao A

This paper represents the design and synthesis of novel aryl substituted urea derivatives of biological interest in novel method by coupling of 2-nitro-5-[thiophene-2yl] benzenamine with various secondary amines by using triphosgene using as coupling agent. Here in, molecular docking experiments showed that designed aryl substituted urea derivatives were docked into (2H7M), (3QLS) very well. The compounds 5a-k was synthesized with in short amount of time in excellent yields and their structures were confirmed by IR, 1H-NMR. MS, 13C- NMR & Elementary spectral data. All the synthesized 5a-k urea derivatives were screened for antimicrobial activity and this evaluation revealed that among all the compounds screened, the urea analogue with pyrrolo pyrrole moiety 5k showed promising antimicrobial activity against pathogenic bacteria and fungi (at inhibitory zone ≥20 mm).The molecular docking studies were performed to these urea analogues 5a-k with the evaluation of best fitting of (5k) urea analogue. The docking studies of the compounds 5a-k showed a good correlation between antimicrobial activity, docking scores & binding energy values. Our results provided a new idea and several candidate compounds for antimicrobial activity enhancers against multidrug resistant pathogenic bacteria and fungi strains.

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