PENGEMBANGAN SENYAWA ANALGESIK TURUNAN ASAM 5-BROMO-O-BENZOIL SALISILAT (1) SECARA IN SILICO (1= 4-SO₂NH₂; 4-CH₃; 4-C(CH₃)₃; 3-Br; 3-NO₂)

Backgrounds : Analgesics are drugs that suppress or relieve pain. The most widely used group of painkillers are NSAIDs, one of which is a derivative of salicylic acid name acetylsalicylic acid, but its use is being abandoned due to associated side effects. In an effort to develop more optimal alternative analgesics, we observed using the Topliss approach to modify the molecular structure and then using in silico methods to predict the activity and ADMET profile.
Purpose: This study aims to predict the analgesic activity as well as the pharmacokinetic value (ADME) and toxicity of 5-bromo-o-benzoyl salicylic acid derivative compounds.
Methods : Prediction of analgesic activity was carried out through molecular docking using Autodock PyRx 0.8 series. Prediction of pharmacokinetic profile (ADME) and compound toxicity using pKCSM web server.
Results and Conclusions : Binding energy value and Ki prediction results for five 5-bromo-O-benzoylsalicylic acid derivatives show that only (4-sulfamoyl benzoyl)-5-bromo-O-salicylic acid compound is more active than the comparison compounds. The five derived compounds met Lipinski's five law criteria and had a fairly good predictive pharmacokinetic profile but not better toxicity. Thus, based on the predicted analgesic activity, the pharmacokinetic profile and the toxicity of the five 5-chlorosalicylic acid compounds are no feasible to be synthesized.