Universitas Bakti Tunas HusadaNTIBACTERIAL CANDIDATE OF Monascus PIGMENTS
Abstract
Microbial resistance problems have become a serious threat in the medical science. Governments around the world have made serious efforts to prevent and develop effective treatments against inflectional diseases which increasing. Microbes as bio active material could become an alternative for an antimicrobial such as Monascus. Monascus pigments as natural food colorants have been
widely utilized in food industries in the world, especially in China and Japan. Moreover, Monascus pigments possess a range of biological activities, such as anti mutagen and anticancer properties, antimicrobial, and potential anti obesity. The potential function of Monascus pigments as antimicrobial compounds using computational methods which are docking and molecular dynamics
was carry out by software MarvinSketch, Molegro Molecul Viewer (MMV), ArgustLab, Ligplot, Gromacs . The result indicates that from six main and fifty seven derivatives pigments from Monascus, Monaspyridine C met all the Drug Scan, ADME, and Toxicity test requirements. Data result show MW is 357.4434 g/mol, proton donor 1, proton acceptor 7, lipophilia 3,90 and MR 99.88
which all comply with Lipinski's Rule of Five rules. For the ADME test and toxicity test obtained Caco-2 values of 22.7729 nm/sec, HIA 96.648798%, PPB 89.685299 and for toxicity test showed negative results both for mutagenic properties or carcinogenic. Monaspyridine C also has activity in the 1PW1 receptor with peptidoglycan formation inhibition mechanism. Based on Docking result, Monaspyridine C has binding affinity energy -9,16515 kkal/mol, interacts with amino acid fit with the active site of 1PW1 receptor with Hydrogen bound of Asn 161 and hydrophobic contact of Tyr 159, Trp 233, Gln 303 and Phe 120. Molecular dynamic shows Monaspyridine C stable in 300 K, 310 K, and 312 K, although a longer simulation time still needed for 310 K and 312 K temperature,
to achieve system stability so that can exhibit the interaction between ligand bond test receptor. Overall, Monaspyridine C is The most potential compound for antimicrobial candidate. Keywords : Monascus pigments, antimicrobial, docking, molecular dynamics
widely utilized in food industries in the world, especially in China and Japan. Moreover, Monascus pigments possess a range of biological activities, such as anti mutagen and anticancer properties, antimicrobial, and potential anti obesity. The potential function of Monascus pigments as antimicrobial compounds using computational methods which are docking and molecular dynamics
was carry out by software MarvinSketch, Molegro Molecul Viewer (MMV), ArgustLab, Ligplot, Gromacs . The result indicates that from six main and fifty seven derivatives pigments from Monascus, Monaspyridine C met all the Drug Scan, ADME, and Toxicity test requirements. Data result show MW is 357.4434 g/mol, proton donor 1, proton acceptor 7, lipophilia 3,90 and MR 99.88
which all comply with Lipinski's Rule of Five rules. For the ADME test and toxicity test obtained Caco-2 values of 22.7729 nm/sec, HIA 96.648798%, PPB 89.685299 and for toxicity test showed negative results both for mutagenic properties or carcinogenic. Monaspyridine C also has activity in the 1PW1 receptor with peptidoglycan formation inhibition mechanism. Based on Docking result, Monaspyridine C has binding affinity energy -9,16515 kkal/mol, interacts with amino acid fit with the active site of 1PW1 receptor with Hydrogen bound of Asn 161 and hydrophobic contact of Tyr 159, Trp 233, Gln 303 and Phe 120. Molecular dynamic shows Monaspyridine C stable in 300 K, 310 K, and 312 K, although a longer simulation time still needed for 310 K and 312 K temperature,
to achieve system stability so that can exhibit the interaction between ligand bond test receptor. Overall, Monaspyridine C is The most potential compound for antimicrobial candidate. Keywords : Monascus pigments, antimicrobial, docking, molecular dynamics
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