Senyawa Alami Bawang Putih Tunggal sebagai Inhibitor LpxC Bakteri Pseudomonas aeruginosa melalui Virtual Screening

Nur Fitriana, Sri Rahayu Lestari, Betty Lukiati

Abstract


Pseudomonas aeruginosa is Gram negative bacteria becomes one of the causes of nosocomial infections. P. aeruginosa has high resistance against various antibiotiks due to lipid A, component of the lipopolysaccharide (LPS) responsible against toxic effects on the host. Lipid A synthesis starting with Kdo2-lipid A is facilitated by the enzyme UDP-3-O-acyl-N-acetylglucosamine deacetylase (LpxC). LpxC enzyme is the target in the development of antibiotics due to cofactors be either Zn2+. Currently the single bulb garlic (Allium sativum) is much researched herbal ingredients as substitutes for synthetic antibiotics and minimal side effects. Organosulfur compounds in single bulb garlic (Alliin, Allicin, Ajoene and) has antibacterial activity. This research aims to predict the potential of organosulfur compounds in single bulb garlic is antibacterial agents through a virtual screening using methods of molecular docking. The method does is to predict potential organosulfur compounds using web servers PASS and do the docking to know each target protein-ligand interactions. The results showed that organosulfur compounds single bulb garlic potentially as an antibiotic, antibacterial, and immunomodulator. Organosulfur compounds all have antibacterial activity. The most powerful antibacterial activity indicated by the binding affinity of the Alliin compound with the highest (-5.2). Organosulfur compounds all have the same active side controls (Ciprofloxacin and Imipenem) on enzyme LpxC. The same Active side is indicated by the presence of the amino acid residues (Ser295, Val182, and Tyr 296) bonded with hydrogen bonding and hydrophobic interactions (Phe152, Phe181, Gly85, Phe176, Ala84, Val182, Ser180, Ile241, Leu86, Tyr296, Ser295, and Met297) between the ligand-protein targets.


Keywords


LpxC enzyme, Molecular Docking, Nosocomial Infections, Organosulfur Compound, P. aeruginosa

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