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All Journal Journal of Food and Pharmaceutical Science CAKRA KIMIA (Indonesian E-Journal of Applied Chemistry) INDONESIAN JOURNAL OF LEGAL AND FORENSIC SCIENCES Jurnal Kimia (Journal of Chemistry) METAMORFOSA Journal of Biological Sciences Jurnal Farmasi Udayana Jurnal Farmasi Klinik Indonesia Universa Medicina Acta Pharmaciae Indonesia : Acta Pharm Indo Journal of Health Sciences and Medicine Pharmacy Reports Journal Transformation of Mandalika Prosiding Workshop dan Seminar Nasional Farmasi (WSNF) Journal of Food and Pharmaceutical Sciences
Ni Made Pitri Susanti
Udayana University
Aerospace Engineering Agriculture, Biological Sciences & Forestry Automotive Engineering Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Dentistry Economics, Econometrics & Finance Electrical & Electronics Engineering Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mechanical Engineering Medicine & Pharmacology Neuroscience Physics Public Health

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Journal : Pharmacy Reports

 1 
Exploring the binding affinity of rutin, catechin, and epicatechin to ALK and caspase-3: implications for colorectal cancer treatment Adhyaksa, I Nyoman Mahesa Praba; Pramesti, Ni Luh Putu Cintya; Susanti, Ni Made Pitri; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 2 No. 2 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.56

Abstract

This study explores the interaction of rutin, catechins, and epicatechins with anaplastic lymphoma kinase (ALK) and caspase-3, focusing on their potential role in modulating the apoptotic mechanisms in colorectal cancer cells. The experimental approach included the preparation of ALK (PDB ID: 5USQ) and caspase-3 (PDB ID: 2XZT), validation of the docking process, optimization of the test compounds, and docking analyses. The molecular docking methodology was validated with an RMSD value of ≤ 3 Å. The docking outcomes revealed that rutin, catechins, and epicatechin exhibited lower binding affinity to ALK, with binding energies of -8.58 kcal/mol, -8.41 kcal/mol, and -7.82 kcal/mol, respectively, compared to ALK's native ligand (-10.27 kcal/mol). Conversely, these compounds demonstrated higher affinity to caspase-3 than its native ligand (-2.54 kcal/mol), with binding energies of -6.03 kcal/mol for rutin, -5.28 kcal/mol for catechins, and -4.95 kcal/mol for epicatechin. These findings suggest that rutin, catechins, and epicatechins hold promise as colorectal anticancer agents by potentially modulating the activity of ALK and caspase-3 through inhibition and activation mechanisms, respectively.
The activity of of vitexicarpin and artemetin in inhibiting hyperpigmentation: an in silico study Riswana, I Kadek Rizki; Anjani, Ni Luh Ari Krisma; Susanti, Ni Made Pitri; Laksmiani, Ni Made Linda
Pharmacy Reports Vol. 3 No. 1 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.57

Abstract

Hyperpigmentation, characterized by increased skin darkening, is primarily attributed to augmented melanin production, often exacerbated by UV ray exposure. Inhibiting melanogenesis enzymes, such as tyrosinase, tyrosinase-related protein 1, and d-dopachrome tautomerase, is a recognized strategy for managing hyperpigmentation. Flavonoid compounds, namely vitexicarpin and artemetin, have emerged as potential antihyperpigmentation agents. This study explores the inhibitory capabilities of vitexicarpin and artemetin on melanogenesis enzymes through in silico molecular docking. The process involved optimization of test compounds using HyperChem 8, target protein preparation with Chimera 1.11, method validation, and docking employing AutoDockTools 1.5.6, which integrates Autodock4 and Autogrid4 programs. The validity of the molecular docking method was confirmed with an RMSD value of ≤3 Å. The findings demonstrate that vitexicarpin and artemetin exhibit higher affinity towards tyrosinase, tyrosinase-related protein 1, and d-dopachrome tautomerase than the native ligands. Interaction models between the compounds and target proteins include hydrogen bonds, Van der Waals forces, hydrophobic interactions, and electrostatic bonds, with the most visually identifiable hydrogen bonds. These results suggest that vitexicarpine and artemetin have promising potential as antihyperpigmentation agents by inhibiting melanogenesis enzymes, as evidenced by the molecular docking approach.
The potency of pinostrobin and pinocembrin as antiphotoaging agents: in silico study Pradnyana, I Gusti Ngurah Agung; Putri, Ketut Yuantarisa Kartika; Susanti, Ni Made Pitri; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 2 No. 2 (2022): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.58

Abstract

Photoaging occurs when the skin ages due to ultraviolet light exposure. Phenolic compounds generally possess antioxidant activity, which helps prevent the formation of free radicals caused by sunlight exposure. This study explores the potential of pinostrobin and pinocembrin as antiphotoaging agents through molecular docking against matrix metalloproteinases (MMPs): MMP-1, MMP-3, and MMP-9. We utilized Hyperchem 8 to prepare and optimize the test compound and Chimera 1.11.1 for protein preparation. Validation and docking procedures were conducted using the AutoDockTools 1.5.6 application, with validation confirming that the method was valid with an RMSD value ≤ 3 Å. Both pinostrobin and pinocembrin exhibited an affinity for the target protein, although their affinity was slightly less than that of the native ligand and retinol. In conclusion, pinostrobin and pinocembrin demonstrate an affinity for MMP-1, MMP-3, and MMP-9, indicating their potential as anti-photoaging agents by obstructing the mechanisms of MMP-1, MMP-3, and MMP-9.
Comparative in-silico analysis of vitexin and orientin as potential antiphotoaging agents against MMP enzymes Nyunda, Ricky Putra Banyim; Wiantini, Ni Made Rita; Susanti, Ni Made Pitri; Laksmiani, Ni Putu Linda
Pharmacy Reports Vol. 3 No. 2 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.60

Abstract

Photoaging, a result of excessive UV exposure, increases ROS production and collagen degradation by MMPs, causing skin wrinkles and roughness. This study explores the potential of vitexin and orientin as natural antiphotoaging agents through in-silico molecular docking, comparing their efficacy against retinol in inhibiting MMP-1, MMP-3, and MMP-9 enzymes involved in photoaging. The research utilized Hyperchem 8 for compound optimization, Chimera 1.11 for target protein preparation, and AutodockTools 1.5.6 for docking analysis. Results demonstrated that vitexin and orientin exhibit stronger affinity towards MMP-1, MMP-3, and MMP-9, indicated by more negative binding energies than retinol. Their interaction with the MMP enzymes, characterized by specific hydrogen bonds with key amino acid residues, suggests a potent inhibitory effect. This affinity indicates vitexin and orientin’s potential as effective antiphotoaging agents, providing a basis for further exploration in skin care applications.
In silico molecular docking of luteolin as a potential antihyperpigmentation agent Putri, Lucienne Agatha Larasati Nugraha; Anjani, Ni Luh Ari Krisma; Laksmiani, Ni Putu Linda; Susanti, Ni Made Pitri
Pharmacy Reports Vol. 3 No. 1 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.61

Abstract

Excessive melanin synthesis, often triggered by overexposure to UV rays, is catalyzed by melanogenesis enzymes such as tyrosinase, tyrosinase-related protein 1, and D-dopachrome tautomerase. Derived from natural sources, the flavonoid compound luteolin is explored for its antihyperpigmentation potential. This study assesses luteolin’s efficacy as an antihyperpigmentation agent by analyzing its affinity and bond interactions with melanogenesis enzymes through an in silico approach. Molecular docking, facilitated by HyperChem 8 for test compound optimization and Chimera 1.11.1 for protein preparation, alongside method validation and docking with AutoDockTools 1.5.6, established the protocol’s validity with an RMSD value of ≤3 Å. Docking results reveal luteolin's higher affinity for the target proteins compared to native ligands, with binding energies of -5.63 kcal/mol for tyrosinase, -6.18 kcal/mol for tyrosinase-related protein 1, and -6.54 kcal/mol for D-dopachrome tautomerase. The interaction between luteolin and these proteins involves hydrogen, hydrophobic, electrostatic, and Van der Waals bonds, with amino acid residues His61, Lys129, Arg132 (tyrosinase); His192, His224, Val89 (tyrosinase-related protein 1); and Ile64, Asn73 (D-dopachrome tautomerase) participating in hydrogen bond formation. These findings suggest luteolin’s significant potential as an antihyperpigmentation agent by inhibiting melanogenesis enzymes.
Co-Authors Adhyaksa, I Nyoman Mahesa Praba Amir Musadad Anjani, Ni Luh Ari Krisma Bhadreswara, I Gede Rheza Wisnu C. Juwianti D. P.D. Saputra Daryono H. Tjahjono Dewa Ayu Swastini Dewi K. A. S. Dewi, A.A.R.P. Dewi, Luh Putu Mirah Kusuma Dewi, N. M. A. P. Diajeng Putri Dwinda Saputra Febriani, Ni Kadek Dwi G. A. K. Amarawati G. A.K. Amarawati Harlina Setiawati Manurung I Dewa Ayu Inten Dwi Primayanti, I Dewa Ayu Inten Dwi I K. Duantara I K. N. S. Sanjaya I Made Agus Gelgel Wirasuta I N.K. Widjaja I. N. T. Wisesa I. P.D.N. I. P. D. N. Parahyangan K. G. Gityarani K. M. Arianti Khatija Taher Ali Kusuma Dewi, Luh Putu Mirah L. P. M. K. Dewi Laksmiani, Ni Made Linda Luh Gede Winda Kusuma Dewi Luh Putu Febryana Larasanty Luh Putu Mirah Kusuma Dewi M. D. Widyastuti M. Primantara Made Gede Praditya Putra Meilinayanti, Ni Made L. Milawati Milawati N. K. M. Noviyanti N. K. M. Noviyanti N. L. P. V. Paramita Ni Kadek Dwi Candra Sasmita Yanti Ni Kadek Warditian Ni Kadek Warditiani Ni Made Dwi Indayani Ni Putu Arista Dewi Ni Putu Linda Laksmiani Nyunda, Ricky Putra Banyim Oka M. P. L. Hendrayati P. V. P. Putri P.P.K. Vedawati P.R. Satriari Pinangkaan, C. Pradnyana, I Gusti Ngurah Agung Pramesti, Ni Luh Putu Cintya Primadewi C. Putri, Ketut Yuantarisa Kartika Putri, Lucienne Agatha Larasati Nugraha Putu Ayu Asri Damayanti Putu Oka Samirana Rahmana E. Kartasasmita Rama Raditya, I Putu Gede Rismayanti, A. A. M. I. Riswana, I Kadek Rizki Sri Laksemi, Dewa Ayu Agus Sukamto, Ika Sumiyarsi Sunariyani, P. E. A. Surudarma, I Wayan Vera Parwati, Kadek Sandra W. A. Wijaya Wiantini, Ni Made Rita Widhiastuti, K.A.P. Widjaja I N.K. Widjaja, I N. K Widjaja, I. N. K.