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Skrining Aktivitas Senyawa Limonen dan Turunannya dalam Menghambat Enzim MMP-2, MMP-9, Cyclin A2 pada Kanker Payudara Triple Negative melalui Molecular Docking Qurrotul A'yun; Warsito Warsito; Elvina Dhiaul Iftitah
Jurnal Penelitian Pendidikan IPA Vol. 8 No. 6 (2022): December
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v8i6.1917

Breast cancer is among the diseases with the highest mortality rate in women in the world. The triple negative cancer subtype with aggressiveness and metastatic ability causes the sufferer to be difficult to treat. Targeted treatment efforts of natural ingredients such as limonene and its derivatives are more profitable due to their easy excretion process. Screening the activity of compounds through docking specifically provides convenience in the synthesis process in the laboratory. Limonene compounds and their derivatives will be interpreted against the enzymes MMP-2 (PDB ID: 3AYU), MMP-9 (PDB ID: 4H1Q) and Cyclin A2 (PDB ID: 2V22) involved in the cellular function of triple-negative breast cancer using PyRx 9.0 software. The docking results showed that the limonelyl salicylate compound provided the best binding affinity value against the enzymes MMP-2, MMP-9, and Cyclin A2 with successive values of -7.7, -8.8, and -6.7 kcal/mol.

Antibacterial Activity of Legundi Leaf (Vitex trifolia) Essential Oil Using In-Vitro and In-Silico Methods Retno Indriatie; Masruri Masruri; Warsito Warsito
The Journal of Pure and Applied Chemistry Research Vol 12, No 1 (2023): Edition January-April 2023
Publisher : Chemistry Department, The University of Brawijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jpacr.2023.012.01.738

Staphylococcus aureus causes many severe diseases, such as meningitis, lung infection, and hematogenous osteomyelitis. The prolonged use of antibiotic drugs leads to antimicrobial resistance (AMR), decreasing their effectiveness against S. aureus. Therefore, novel drugs isolated from natural products have been the focus of many researchers to solve that problem. The essential oils isolated from Vitex trifolia leaf have many pharmacological activities, including antibacterial and antifungal activities. In this research, essential oil was isolated by distillation, followed by GC-MS analysis. The antibacterial activity of the essential oil was conducted using a disk diffusion test (Kirby-Bauer) and by molecular docking study. The essential oil yield from distillation was 0.13%, containing major compounds such as sabinene, eucalyptol, terpinen-4-ol, α-terpineol, limonene, and caryophyllene. The essential oil gave intermediate inhibition against S. aureus with a 6.91 ± 0.03 mm inhibition zone in 20 mg/mL of the sample. Using molecular docking study, caryophyllene and α-terpineol were the key compounds for inhibiting the active site of tyrosyl-tRNA synthetase, sortase A, and dihydrofolate reductase that are responsible for the S. aureus growth and development.

Hibridisasi Sintesis dan Uji Aktivitas Antikanker Turunan Baru Asam Karboksilat secara In-Silico dan In-Vitro Asyfariatus Zulfa Azhar; Warsito Warsito; Arie Srihardyastutie
Jurnal Penelitian Pendidikan IPA Vol 9 No 9 (2023): September
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v9i9.3439

Design of new compounds as active ingredients of drugs must be selective and efficient to achieve therapeutic efficacy and minimize resulting side effects. Hybridization synthesis approaches using major components of essential oils can reliably generate new molecules that are superior as active ingredients of anti-cancer drugs due to their cytotoxic properties. This study synthesized a hybrid molecule of citronellyl salicylate by an esterification reaction using Steglich and Fisher method under ultrasonic assistance. The Steglich esterification is more efficient in producing citronellyl salicylate during 30 minutes reaction, yield 12.45%. Analysis of the synthesized product by FTIR is characterized by the presence of typical absorptions of the ester group at á¿¡ 1650 cm-1 and 1270 cm-1, while LC ESI-MS shows m/z 294 is indicated [M+NH4]+. Anticancer activity was tested in-silico for protein receptors MMP-9, MMP-2, Cyclin-A, p53, and BAK using Molecular Docking Pyrx 9.0 and the highest activity was shown binding affinity value -8.4 kcal/mol for the MMP-9 protein receptor.Â Similarly, the results of the in vitro activity assay of citronellyl salicylate to 4T1 breast cancer cells showed that the morphology of cancer cells was damaged and the viability of cancer cells was lower than that of normal cells

Hibridisasi Sintesis dan Uji Aktivitas Antikanker Turunan Baru Asam Karboksilat secara In-Silico dan In-Vitro Asyfariatus Zulfa Azhar; Warsito Warsito; Arie Srihardyastutie
Jurnal Penelitian Pendidikan IPA Vol. 9 No. 9 (2023): September
Publisher : Postgraduate, University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jppipa.v9i9.3439

Design of new compounds as active ingredients of drugs must be selective and efficient to achieve therapeutic efficacy and minimize resulting side effects. Hybridization synthesis approaches using major components of essential oils can reliably generate new molecules that are superior as active ingredients of anti-cancer drugs due to their cytotoxic properties. This study synthesized a hybrid molecule of citronellyl salicylate by an esterification reaction using Steglich and Fisher method under ultrasonic assistance. The Steglich esterification is more efficient in producing citronellyl salicylate during 30 minutes reaction, yield 12.45%. Analysis of the synthesized product by FTIR is characterized by the presence of typical absorptions of the ester group at á¿¡ 1650 cm-1 and 1270 cm-1, while LC ESI-MS shows m/z 294 is indicated [M+NH4]+. Anticancer activity was tested in-silico for protein receptors MMP-9, MMP-2, Cyclin-A, p53, and BAK using Molecular Docking Pyrx 9.0 and the highest activity was shown binding affinity value -8.4 kcal/mol for the MMP-9 protein receptor.Â Similarly, the results of the in vitro activity assay of citronellyl salicylate to 4T1 breast cancer cells showed that the morphology of cancer cells was damaged and the viability of cancer cells was lower than that of normal cells

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