PENGEMBANGAN SENYAWA ANALGESIK TURUNAN ASAM 5-BROMO-O-BENZOIL SALISILAT (2) SECARA IN SILICO (2= 4-Cl, 4-OCH3, 3-Cl, 4-N(CH3)2, 3,5-bis-CF3)

Backgorund: analgesics are drugs to relieve or treat pain. Two types analgesics namely opioid and non-opioid analgesics or NSAIDs. One of the NSAID drugs is acetylsalicylic acid (a derivative of salicylic acid), this drug has side effects on the gastrointestinal tract. Efforts to develop new, more optimal analgesic drugs were carried out by modifying the molecular structure using the Topliss approach, then in silico predictions of ADMET activity and profile were carried out.
Objective : predict analgesic activity and pharmacokinetic profile (ADME) as well as toxicity of 5-bromo-O-benzoyl salicylic acid derivative compounds.
Methods :prediction of analgesic activity using the molecular docking method via Autodock software and prediction of pharmacokinetic profiles (ADME) and toxicity via the pkCSM webserver
Result and conclusions : based on the research results, it shows that several 5-bromo-O-benzoyl salicylic acid derivative compounds have better pharmacokinetic values than the comparison compound and lower toxicity than the comparison compound. The five derivative compounds of 5-bromo-O-benzoyl salicylic acid have higher binding energy values than the comparison compounds so they are not suitable for synthesis and require further research.