In-silico Studies of Some Novel Pyrazoline Derivatives Focusing on Melanoma, Antimicrobial and Anti-inflammatory Activity

Microbial infections often produce pain and chronic inflammation, leading cause of cancer. The compound possessing anti-cancer potency with wide spectrum anti-microbial and anti-inflammatory activity is not common. Study focuses on designing a series of novel pyrazoline derivatives active towards anti-neoplastic, anti-microbial and anti-inflammatory response. The pyrazoline derivatives were investigated against the structure of vanin-1: defining the link between metabolic disease, oxidative stress and inflammation and Crystal structure of antigen 43 from uropathogenic Escherichia coli UTI89. Furthermore, the antitumor activity of pyrazoline compounds was evaluated against the crystal structure of human melanoma-associated antigen B1 (MAGEB1). The reported data highlight the impact of chemical structure variations on biological activity. Specific structural modifications consistently altered activity across all tests. Introducing p-nitro and p-hydroxy groups into the aryl moiety of the pyrazoline analogs resulted in compounds with significant anti-inflammatory, antimicrobial, and anticancer properties. The enhanced activities are attributed to the presence of 4-NO₂, 4-OH, and 4-Cl groups in the phenyl ring at the 5-position of the pyrazoline ring. In certain cases, these compounds demonstrated activities equal to or exceeding those of standard drugs.