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OJBTM
Online Journal of
Bioinformatics ©
Established
1995
ISSN 1443-2250
Volume 24 (2):45-56, 2023.
In Silico diaryl-sulfonyl-urea chalcone hybrid
anti-inflammatory activity
Bharat Kumar, Bugata Kaladhar.
Dept of Biochemistry/Bioinformatics, GIS, GITAM
University, Visakhapatnam, India
ABSTRACT
Kumar B, Kaladhar
B., In Silico diaryl-sulfonyl-urea chalcone hybrid anti-inflammatory activity, Onl J Bioinform., 24 (2):45-56, 2023. Authors report In
silico synthesis of diaryl-sulfonyl-urea (DSU) chalcone hybrids anti-inflammatory activity with 2D Qsar docked with Hex and igemDock
Quantitative structure activity
relationship (QSAR) has with greater molecular surface DSU chalcone
hybrids started at 4e then 4u, 4c, 4i
and 4d. However, optimal volume, refraction, polarization and mass was found in
4y wherein hydration energy was greatest with logP
and <4m. Although optimal structures 4f, 4g, 4m, 4u and 4v had low
minimization energies docked by hex v6.3, best structures were 4a, 4b, 4e, 4s
and 4y with lowest minimization binding energy when docked by iGEMDOCK. We found that In silico DSU
chalcone hybrids could exhibit anti-inflammatory
activity.
Key
words: In silico, diaryl-sulfonyl-urea, chalcone, docking, anti-inflammatory, QSAR.
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