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All Journal Indonesian Journal of Medical Chemistry and Bioinformatics
Puji Sari
Faculty of Medicine University of Indonesia, Jakarta
Chemistry Computer Science & IT

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A Computational Exploration: Docking Analysis of Compounds from Foeniculum vulgare as Potential Aromatase Inhibitors for Endometriosis Candidate Therapy Suryandari, Dwi Anita; Sari, Puji; Sunaryo, Hadi; Istiadi, Khaerunissa Anbar
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 2, No. 2
Publisher : UI Scholars Hub

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Aromatase inhibitors (AI) have controlling symptoms and size of endometriotic implants, making them a promising second-line therapy for endometriosis treatment.pretreatment with letrozole, an AI, combined with leuprolide acetate and resveratrol has been found to improve in vitro fertilization (IVF) outcomes in women mild endometriosis.in this study we screening and analysis of ten phenolic compounds from Foeniculum vulgare using molecular docking with Mcole server.from this results showed that three phenolic trans resveratrol (TR), caempherol coumaril (CC) have low gibbs energy compare with resveratrol (R). The binding modalities of compound TR and compound R were hydrogen-bonding between the hydroxyl and oxygen atom and Thr310 and hydrophobic interactions with Phe187, Ala272, Asp275, Ala189.and compound R exhibited cation-π interactions between Val336 as binding activity from aromatase.aromatase inhibitors and resveratrolfrom fennel lies in the potential of resveratrol to modulate hormonal pathways, including aromatase inhibition.
Phytochemical Assay and in – Vitro Cytotoxicity Assessment of Cassava Peel (Manihot esculenta) from Ethanol and Ethyl Acetate Extract Against Cervical Cancer Cells (HeLa) Soejono, Alice Hari; Dwira, Surya; Sari, Puji
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 2, No. 2
Publisher : UI Scholars Hub

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Introduction: Cervical cancer is a type of cancer that develops in a woman’s cervix. It is a result of HPV (Human Papilloma Virus) and is one of the deadliest types of cancer. Some cervical cancer management including chemotherapy, which until recently continues to develop to cure the condition, is relatively expensive and comes with multiple different side effects. Method: Manihot esculenta undergoes multilevel maceration with the solvent of ethanol and ethyl acetate. This leads to the formation of ethanol extract and ethyl acetate extract of Manihot esculenta that is analyzed through phytochemical assay and thin layer chromatography (TLC) to determine the phytochemical components present. This is then followed by cytotoxicity assessment against Hela cervical cancer cells using MTT test. Result: Manihot esculenta peel contains secondary metabolites including tannin, flavonoid, alkaloid, and triterpenoid. Cytotoxicity activity evaluation for ethanol shows moderate cytotoxicity with IC50 value of 228.26 μg/mL. While ethyl acetate shows active cytotoxicity activity with IC50 value of 56.47 μg/mL. The data distribution of IC50 value of all extracts is normal (p>0.05). There was a statistically insignificant difference in IC50 value between extracts based on one-way ANOVA. Conclusion: Manihot esculenta peel contains phytochemical components that are cytotoxic towards HeLa cervical cancer cells.
In Silico Analysis of CD40 Mutations and Their Implications for Quinoline-benzoic acid derivatives Based Therapy in Graves' Disease Yunaini, Luluk; Kristanty, Diyah; Sari, Puji; Dwira, Surya; Suryandari, Dwi Anita; Bustami, Arleni
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 3, No. 2
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Graves' disease is an autoimmune disorder in which the CD40-CD154 interaction plays a critical role in T-cell activation. In this study, in silico methods were employed to analyze the binding interactions of quinoline-benzoic acid derivatives (NSB, FSB, and NQB) with the CD40 receptor and to investigate the implications of specific CD40 mutations for drug efficacy. In this reseach conducted by molecular simulation approach with molecular docking Results Mutation analysis of CD40 identified alterations in key residues, such as R203C, which may impact ligand-independent activation and downstream TRAF binding, crucial for signal transduction. These findings highlight the therapeutic potential of quinoline-benzoic acid derivatives for targeting CD40 in Graves' disease, particularly in the context of receptor mutations. The integration of molecular docking, mutation analysis, and pharmacokinetic profiling provides a comprehensive framework for designing effective CD40-targeted therapies.
Analysis of Differentially Expressed Genes (DEGS) Related to Interleukin-17 Signaling for Biomarker Identification and Therapeutic Targets in Atopic Eczema Fauziah, Siva; Veranita, Weri; Nurbaya, Siti; Sari, Puji
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 3, No. 2
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Atopic eczema, also known as atopic dermatitis, is a chronic inflammatory skin condition characterized by itchy, red, and swollen skin. It is often associated with other atopic diseases such as asthma and hay fever. Interleukin-17 (IL-17), a pro-inflammatory cytokine, plays a crucial role in various inflammatory and autoimmune conditions, including atopic eczema. This study aims to identify potential therapeutic targets for managing atopic eczema based on the analysis of differentially expressed genes (DEGs). The expression of these gene targets was subsequently validated for their potential as biomarkers. Additionally, upstream regulator protein (URP) searches for the resulting DEGs were conducted. DEG analysis of the Gene Expression Omnibus (GEO) dataset, GSE6012 (atopic eczema vs. healthy donor skin), revealed that genes related to IL-17 signaling—FOSL1, MMP1, DEFB4B, S100A7, S100A8, and S100A9—can serve as biomarkers for atopic eczema with sensitivity and specificity values of 1.000. URP analysis suggested that inhibition of IL1A and NOG, as well as TGFB1 activity, are potential therapeutic targets to downregulate these six DEGs, thereby restoring their expression to the levels observed in healthy skin.
Co-Authors Arleni Bustami Asmarinah Asmarinah Dwi A. Pujianto Dwi Anita Suryandari Dwira, Surya Hadi Sunaryo Khaerunissa Anbar Istiadi Kristanty, Diyah Luluk Yunaini Oentoeng Soeradi Raden Susworo Siti Nurbaya Siva Fauziah, Siva Soejono, Alice Hari Veranita, Weri Yurnadi Yurnadi