Adibah, Nur (2021) PREDIKSI AKTIVITAS ANALGESIK DAN ADMET SENYAWA TURUNAN 5-TRIFLUOROMETIL ASAM SALISILAT SECARA IN SILICO. Undergraduate (S1) thesis, Universitas Muhammadiyah Malang.

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Abstract

Background : Pain is a form of body discomfort that can be relieved by analgesics. One of the most widely used analgesic drugs is acetylsalicylic acid which has the side effect of irritating the gastric mucosa. To increase analgesic activity and reduce toxicity, modification of the drug 5-trifluoromethyl salicylic acid derivative was carried out using a computer-assisted in silico test. Purpose : Predicting analgesic activity as well as predicting the pharmacokinetic profile (ADME) and the toxicity of the 5-trifluoromethyl salicylic acid derivative compared comparison compounds. Methods : To predict analgesic activity was carried out by molecular docking using Autodock PyRx 0,8 series. For the prediction of pharmacokinetics and toxicity profiles using the pkCSM web server. Results and Conclusions : The results of molecular docking get the binding energy and prediction of inhibition constants of the test compound that is smaller than the comparison compound so that it is predicted that the test compound has a higher analgesic activity. This is supported by the hydrogen bond which has the same type of bond with the comparison compound that binds Ser516, namely O-(4- chlorobenzoyloxy)-5-trifluoromethyl salicylic acid, O-(4-nitrobenzoyloxy)-5- trifluoromethyl salicylic acid and O-(4-metylbenzoyloxy)-5-trifluoromethyl salicylic acid. The results of the physicochemical parameters of the test compounds fulfill Lipinski's rule of five and are predicted to be easy to absorb and have good permeability. The pharmacokinetic profile results showed that the test compounds had better profiles absorption, distribution, metabolism, and excretion as well as lower toxicity effects than the comparison compounds.

Item Type:	Thesis (Undergraduate (S1))
Student ID:	201710410311238
Thesis Advisors:	Bambang Tri Purwanto, M. Artabah Muchlisin (0701128904)
Keywords:	Analgesics, ADME, Toxicity, 5-trifluoromethyl Salicylic Acid Derivatives, In Silico, Molecular Docking
Subjects:	Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Health Science > Department of Pharmacy (48201)
Depositing User:	201710410311238 nuradibah
Date Deposited:	26 Apr 2021 06:01
Last Modified:	26 Apr 2021 06:06
URI :	http://eprints.umm.ac.id/id/eprint/74217

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