ROLE OF COX-2 IN ORAL CANCER AND IN-SILICO DOCKING OF NATURAL FRAGMENTED AND DRUG BASED LIGANDS OF COX-2 FOR INHIBITION OF PROGRESSION OF ORAL CANCER

Abstract

Oral cancer is known for its devastating effects which need to be addressed at the molecular level to achieve the best possible outcomes. An upsurge in the COX-2 levels amongst premalignant & malignant tissues may be attributed to increased transcription along with enhanced mRNA stability. Compelling research evidence is being shown with respect to complexes which have dual COX-2/COX-1 inhibitors are beneficial in chemotherapeutic procedures of cancer.Amongst 15 compounds, we found the highest binding capacity to be -10.9 in rutaecarpine as per the ADV webserver and -11.2 in VX-809 (Lumacaftor) as per the ProdigY webserver. Highest hydrophobicity was seen in OSR, LMR & ECG weighing 389.33, 452.41 & 458.37 with the most common amino acids being Leu (338), Ser (339), Val (509), Val (335). In respect to the molar refractivity, OSR & LMR presented with 92.01 & 113.98 values, whereas the lipophilisity was found to be 2.46 & 3.08 respectively with toxicity score (assessed by toxi M score & ProTox), being 0.929 & 0.944 by ToxiM score & 4 in both compounds by ProTox class.Characteristic properties such as the hydrophobicity, hydrophilicity, molecular weight, number of H-bond acceptors, Num of H-bond donors, molar refractivity, lipophilisity (ilogP), drug likeliness and toxicity score play an important role in understanding drug-drug interactions at the molecular level which helps in determining the pharmacological actions and its application in humans. Therefore, further research in the field is recommended to comprehend the drug reactions & their outcome.