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Pari Gul
Malik Ihsan Ullah Khan
Sadaf Ajmal
Kulsoom Baloch
Basira Akhtar
Shaista Anjum


In silico analysis, COX2, TNF-α, Drug discovery, Ulcerative colitis, Molecular docking


Ulcerative colitis poses a significant challenge in the medical field, demanding innovative therapeutic strategies. In this study, we conducted an In Silico analysis focusing on cyclooxygenase-2 (COX2) and tumor necrosis factor-alpha (TNF-α) to explore potential therapeutic avenues for UC. Utilizing molecular docking simulations, we investigated the binding affinities of natural compounds, namely phyllembin and ursolic acid, with COX2 and TNF-α. Our results revealed notable interactions between phyllembin and COX2, with binding affinities of -6.6 kcal/mol, and TNF-α with an affinity of -4.9 kcal/mol. Similarly, ursolic acid displayed strong binding affinities of -7.5 kcal/mol with COX2 and -3.5 kcal/mol with TNF-α. Molecular docking simulations unraveled the active sites within the COX2 and TNF-α, along with the directing binding sites of these natural compounds of importance to chalk out the potential mechanisms for their pharmacological and therapeutic implications. The pharmacological analysis of these compounds further approved their distinctness, drug like behaviour, and prospects of pharmacotherapeutic efficacy. This study underscores the significance of in silico as a promising tool for expediting the drug discovery for UC to facilitate the atomic level specific binding of these natural compounds with key inflammatory mediators to rationally design the therapy for the attenuation of the inflammation in UC.

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