Design of Etoricoxib-Based Selective Cox-2 Inhibitors: An In-Silico Approach

Swastik Patnaik ¹, Nafiseh Bagherian ², Priyabrata Pattanayak ³, V. Lee Trivarna ⁴, Shyamalendu Tripathy ^5*

¹Department of Pharmaceutics, Nims Institute of Pharmacy, Nims University Rajasthan, Jaipur - 303121, Rajasthan, India.

²Department of Pharmaceutical Chemistry, College of Pharmacy, Al-Zahraa University for Women, Karbala, Iraq.

³Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences, Siksha 'O' Anusandhan University, Bhubaneswar - 751003, Odisha, India.

⁴Sri Vasavi Institute of Pharmaceutical Sciences, Tadepalligudem - 534101, Andhra Pradesh, India.

^5*Department of Pharmacology, School of Pharmacy, Parul University, Vadodara, Gujarat, India.
Email: shyamlendu.tripathy38847@paruluniversity.ac.in

*Corresponding Author: Shyamalendu Tripathy, Department of Pharmacology, School of Pharmacy, Parul University, Vadodara, Gujarat, India. Email: shyamlendu.tripathy38847@paruluniversity.ac.in

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ABSTRACT

Combinatorial library development, analog docking, and in silico screening are currently established practices in drug design. We tried to develop optimized etoricoxib molecules that are selective for COX-2 using computer-aided drug design (CADD) based on information from a comprehensive source of literature and databases about COX inhibitors. We created a compound library of 60 compounds based on the structure of etoricoxib and other published COX inhibitors. Fifty-seven (57) of the above compounds satisfied Lipinski's rule of five. The above-screened compounds underwent further docking to determine their differential COX 2 binding affinities. Of these 57 compounds, only seven (11, 18, 24, 26, 30, 32, and 35) exhibited differential binding affinity comparable to or greater than etoricoxib.

Compounds 30, 11, and 26 displayed the highest differential binding affinities, with values of -2.1, -1.4, and -1, respectively. These compounds had synthetic accessibility scores between 2.62 and 3.10, comparable to etoricoxib. These compounds could be successfully synthesized to assess their potential activity. So, in silico methods are a handy tool for quick and inexpensive search for possible drug candidates.

Keywords: Computer-aided drug design, Lipinski's rule, differential binding affinities, cyclooxygenase inhibitors, drug design.

How to cite this article: Patnaik S, Bagherian N, Pattanayak P, Trivarna VL, Tripathy S. Design of etoricoxib-based selective cox-2 inhibitors: an in-silico approach. Int J Drug Deliv Technol. 2026;16(3s): 874-878; DOI: 10.25258/ijddt.16.3s.106

Source of support: Nil.

Conflict of interest: None