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Online Journal of Bioinformatics ©
Volume 21(1): 86-96, 2020.
In Silico synthesis of diarylsulfonylurea chalcone hybrids
and anti-inflammatory activity.
Bharat Kumar Bugata, Kaladhar DSVGK
Department of Biochemistry, Bioinformatics, GIS, GITAM University, Visakhapatnam, India
Kumar Bugata B, Kaladhar DSVGK., In Silico synthesis of diarylsulfonylurea chalcone hybrids and anti-inflammatory activity, Onl J Bioinform., 21(1): 86-96, 2020. We report In silico synthesis of diarylsulfonylurea chalcone hybrids and its potential anti-inflammatory activity. The activity of Diarylsulfonylurea Chalcone Hybrids using 2D Qsar and docking with Hex and igemDock is described. QSAR showed greater molecular surface with 4e and then 4u, 4c, 4i and 4d. Volume, refractivity, polarizability and mass was greatest with 4y, hydration energy is more with logP and less for 4m. The most five preferable structures (4f, 4g, 4m, 4u and 4v) having least minimization energies with docked structural comparison using hex v6.3. The five preferable structures (4a, 4b, 4e, 4s and 4y) had least minimization energies with the active binding sites and docked Structural Comparison using iGEMDOCK. Our in silico Diarylsulfonylurea Chalcone Hybrids exhibited anti-inflammatory activity.
Key words: Synthesized Diarylsulfonylurea Chalcone Hybrids, docking, anti-inflammatory activity, QSAR