Studi In Silico senyawa 14-deoksi-12-hidroksiandrografolida dari Sambiloto (Andrographis paniculata) sebagai inhibitor Poliketida Sintase 13 (Pks13) Mycobacterium tuberculosis Strain H37Rv

Pradana, Yoga (2024) Studi In Silico senyawa 14-deoksi-12-hidroksiandrografolida dari Sambiloto (Andrographis paniculata) sebagai inhibitor Poliketida Sintase 13 (Pks13) Mycobacterium tuberculosis Strain H37Rv. Sarjana thesis, UIN Sunan Gunung Djati Bandung.

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Abstract

Multi Drug Resistant Tuberculosis (MDR-TB) is a type of tuberculosis that is already resistant to first-line antibiotics, making it a problem for health globally. First-line drugs have antibacterial properties and are found in plants of the genus Andrographis. Sambiloto (Andrographis paniculata) is a plant that is scientifically proven to have an antibacterial effect. The purpose of this study is to determine the potential and interaction of 14-deoxy-12-hydroxyandrographolide compounds from sambiloto as an antibacterial inhibitor of polyketide synthase 13 (Pks13) using a molecular docking test. The method used based on oriented docking with ligand protein complexes is made semi-flexible docking using Vina Autodock software. The results showed that the sample ligand (14-deoxy-12-hydroxyandrographolide) had the potential to be an inhibitor of Pks13 as evidenced by the binding affinity (∆G) value of –6.7 kcal/mol, this result was amplified by (∆G) of the control ligand (2-(4-hydroxyphenyl)-~{n}-methyl-5-oxidanyl-4-(Piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide) and the comparator ligand (5-(Azetidin-1-ylmethyl)-6-hydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one) of -6.6 kcal/mol. The three ligands have hydrogen bonds and van der waals bonds.

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