Objective: The aim of this study was to determine the stability interaction of asiatic acid derivatives (AA) complex with inducible nitric oxide synthase (iNOS) enzyme as an anti-inflammatory using Molecular Dynamic (MD) simulation. Methods: The methods were consisting of validation of molecular docking, molecular docking to calculate binding affinity within the complex between the compounds and iNOS enzyme by using MMGBSA (Molecular Mechanics/Generalized Born Surface Area), and MD system preparation, MD production as well as MD analysis using AMBER18. Results: The result of validation and molecular docking were AA5 has the most negative Gibbs energy that is -9.17 kcal/mol, which has better binding affinity than other derivatives than other derivatives. The molecular dynamics simulation of the modified structure of asiatic acid showed that binding energy value and RMSD of AA5, AA6 and AA9 have a lower value compared to arginine as a substrate of iNOS enzyme. Molecular Dynamics that have been occurred to the best three compounds chosen shown good result in terms of stability after 100 ns length simulation. And the lowest binding affinity has been achieved by a compound called AA5. Out of all ligands that have been simulated shown that their binding affinity was lower than AA5 that reached-44.6753 kcal/mol. Conclusion: This studies conclude that AA5 considerably more potential as a selective inhibitor of iNOS enzyme as an anti-inflammatory.
Merkuri merupakan salah satu logam berat yang sangat berbahaya. Saat ini, sedang marak ditemukan sediaan obat ataupun kosmetik yang di dalamnya mengandung merkuri terutama kosmetik ilegal yang tidak berizin edar. Padahal, FDA (Food and Drug Administration) telah melarang penggunaan merkuri pada bahan makanan, obat, ataupun kosmetik karena efek sampingnya yang dapat membahayakan konsumen, seperti penipisan kulit, kerusakan saluran pencernaan, kerusakan saraf, dan bahkan kematian.Pengembangan dalam pendeteksian senyawa merkuri dalam sediaan kosmetik sudah banyak dilakukan. Salah satunya adalah dengan menggunakan Silver ink Screen-Printed Electrode yang menerapkan prinsip sensor elektrokimia. Alat pendeteksi ini dianggap memiliki sensitifitas yang tinggi serta merespon dengan cepat terhadap senyawa uji, ekonomis, mudah dibuat, serta ramah lingkungan.Kata kunci : sensor, elektrokimia, merkuri, kosmetik
The hospital’s Intensive Care Unit (ICU) is at the forefront of treating emergency patients requiring intensive care. The comprehensive, fast, and accurate medication in the unit causes the incidence of drug-drug interactions (DDI’s) and can lead to therapeutic failures in patients. Therefore, this study aimed to describe potential (DDIs) in the ICU of a hospital in Bandung. A descriptive observational study was performed in a hospital in Bandung from 1st to 31st March 2021. The drug use report observed the use of medics in the ICU. Furthermore, the potential DDI’s were identified using a drug interaction checker. It was validated using the textbook and another reputable checker. There are twenty-one types of drugs commonly used in the study setting, and the analysis showed twenty-two potential DDI’s. The interaction consists of three significant DDI’s, including dexamethasone-levofloxacin, phenytoin-nicardipine, and phenytoin-nimodipine, while the others are moderate. The majority of them generally affect the blood pressure and nervous system. Health care providers should observe the high incidence of DDI’s when selecting and monitoring drugs in the ICU. Further study is needed to explore the potential of other drugs that can minimize the interaction effect. Therefore, it is expected to improve ICU patients’ safety in adverse drug reaction situations.
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