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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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