In silico study of selected volatile active compounds from Hydrilla verticillata on MMP-2 and MMP-9 breast cancer proteins

Fasya, A. Ghanaim ORCID: https://orcid.org/0000-0002-2273-4035, Warsito, Warsito, Iftitah, Elvina Dhiaul and Rollando, Rollando (2024) In silico study of selected volatile active compounds from Hydrilla verticillata on MMP-2 and MMP-9 breast cancer proteins. Presented at INTERNATIONAL CONFERENCE ON ORGANIC AND APPLIED CHEMISTRY (ICOAC) 2022, 14–15 October 2022, Malang, Indonesia.

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Abstract

Hydrilla verticillata is an aquatic plant that contains various volatile active compounds that are potential candidates for breast cancer inhibitors. Matrix Metalloprotein Proteins (MMP) are important factors in the inhibition and invasion of breast cancer cells via the mechanism of metastasis and angiogenesis. The docking of volatile active compounds in Hydrilla verticillata on MMP-2 and MMP-9 proteins has been carried out to determine the binding affinity and type of binding between the ligand and the receptor. Six volatile active compounds from Hydrilla verticillata, potentially inhibiting breast cancer cell growth, were taken from the PubChem database. Molecular docking of these compounds to MMP-2 and MMP-9 receptors (3AYU and 4H1Q) was carried out using PyRx Virtual Screening Tool and visualized using BIOVIA Discovery Studio Visualizer. The results showed that phytol, 14-methylpentadecanoic acid, 1,2-benzene dicarboxylic acid butyl octyl ester, cis-10-octadecenoic acid, trans-10-Octadecenoic acid and ergost-5-en-3-ol, 22,23-dimethyl-acetate had binding affinities of -6.3, -6.2, -7.0, -6.4, -5.7 and -8.6 kcal/mol towards 3AYU MMP-2 receptor and -4.5, -5.2, -5.7, -4.1 and -8,5 kcal/mol towards 4H1Q MMP-9 receptor. While the native ligand has a binding affinity of -8.0 and -7.8 kcal/mol. Ergost-5-en-3-ol, 22,23-dimethyl-acetate has a better binding affinity than native ligand and, according to drug-likeness analysis, fulfill Lipinski’s and Veber’s rules with bioavailability score of 0.55. So, it can be concluded that these compounds have the potential as anti-cancer.

Item Type:	Conference (Speech)
Keywords:	in silico; volatile active compounds; hydrlla verticillata; MMP protein; breast cancer
Subjects:	03 CHEMICAL SCIENCES > 0305 Organic Chemistry > 030502 Natural Products Chemistry
Divisions:	Faculty of Mathematics and Sciences > Department of Chemistry
Depositing User:	A. Ghanaim Fasya
Date Deposited:	19 Jun 2024 15:10

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