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All Journal Eksakta : Berkala Ilmiah Bidang MIPA Indonesian Journal of Medical Chemistry and Bioinformatics
Dwira, Surya
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Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

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Journal : Indonesian Journal of Medical Chemistry and Bioinformatics

 1 
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
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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.
Prothrombin Time (PT), Activated Partial Thromboplastin Time (APTT), Fibrinogen, and D-dimer in Coronavirus Disease 2019 Outcome Atmaja, Fredy Wirya; Adiyanti, Sri Suryo; Kristanty, Diyah; Dwira, Surya; Kusmardi, Kusmardi
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 3, No. 1
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COVID-19, caused by SARS-CoV-2 has been reported to be associated with coagulopathy and DIC. This study aimed to investigate the profiles and differences of PT, APTT, fibrinogen, and D-dimer in COVID- 19 outcome. This retrospective cohort was conducted at Central Laboratory Clinical Pathology Department of dr. Cipto Mangunkusumo Hospital from July – December 2020. Demographic, clinical, and laboratory data were extracted from EHR and compared between poor and good outcome. Ninety-seven subjects were confirmed positive COVID-19, 45 of whom (46.4%) were in poor outcome group, while 52 subjects (53.6%) were in good outcome group. Median of PT 11.0” (9.7-28.3), APTT 38.4” (23.9-121), fibrinogen 484.8 mg/dL (51.2-940.9), and D-dimer 1,800 µg/L (190-35,200). Longer PT, APTT, and higher D-dimer (p < 0.05), while lower fibrinogen (p > 0.05) was found in poor outcome group. There were significant differences of PT, APTT and D-dimer in COVID-19 outcome.
Phytochemical Profile and Cervical Anticancer Activity of an In Vitro n-Hexane Extract of Kunto Dewo Fruit (Kigelia pinnata) Peel and Flesh Isbandiputri, Swarnasari Nurandita; Dwira, Surya; kristanty, diyah
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 2, No. 1
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Cervical cancer is the fourth highest cancer occurring and causes death in women. Therefore, adequate management is needed to prevent its development. Currently, the treatment has a variety of adverse side effects, so it needs alternative treatments that are supportive and with minimal side effects. One way is to use herbal plants, such as the Kunto Dewo (Kigelia pinnata) plant which is often used as traditional medicine. This plant has antimicrobial and cytotoxic effects on cancer cells. Knowing the phytochemical profile and in-vitro anticancer activity of the n-hexane extract of peel and flesh of Kunto Dewo (Kigelia pinnata) fruit against cervical cancer HeLa cells. The peel and flesh of Kigelia pinnata fruit are macerated in n-hexane solvent then the resulting filtrate is evaporated to become an extract. The extract is used for phytochemical profile, carry out through phytochemical screening, thin layer chromatography, calculation of total phenol, and total flavonoids. The extract was also tested for cytotoxic activity against cervical cancer HeLa cells using MTT assay. The n-hexane extract of the peel and flesh of the kigelia pinnta fruit contains triterpenoids. In TLC analysis, there were found 4 components in the n-hexane extract of Kigelia pinnata fruit peel and 8 components in the n-hexane extract of Kigelia pinnata fruit flesh. The cytotoxic activity of the n-hexane extract of the peel and flesh of Kigelia pinnata fruit is included in the moderately active category. The n-hexane extract of the peel and flesh of the kigelia pinnata fruit has potential as an anti-cervical cancer.
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.
Targeting Detoxifying Enzymes in the Lymphatic Filariasis Vector: An In Silico Study on Curcumin, Camphor, and Menthol Subahar, Rizal; Winita, Rawina; Dwira, Surya; El Bayani, Gulshan Fahmi
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 4, No. 1
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Vector control remains a critical component in the prevention of lymphatic filariasis, a disease transmitted by insect vectors. Natural compounds such as curcumin, camphor, and menthol are being explored for their bio-insecticidal properties due to their potential to inhibit key detoxification and neurological enzymes in insects, including acetylcholinesterase (AChE), glutathione S-transferase (GST), and cytochrome P450 oxidases (CYP450). A molecular docking study using SwissDock was conducted to evaluate the interaction of curcumin, camphor, and menthol with AChE, GST, and CYP450 enzymes. Binding affinity (ΔG), hydrogen bonding, and active site interactions were analyzed to assess the inhibitory potential of each compound. Curcumin showed the highest binding affinity across all target enzymes. AChE (-8.2 kcal/mol), GST (-7.9 kcal/mol), and CYP450 (-7.5 kcal/mol). It formed strong hydrogen bonds with key catalytic residues, suggesting effective inhibition of neurotoxicity and detoxification pathways. Camphor displayed moderate binding affinities with AChE (-7.1 kcal/mol), GST (-6.5 kcal/mol), and CYP450 (-7.2 kcal/mol), primarily through hydrophobic interactions. Menthol exhibited the weakest binding, with limited hydrogen bonding and lower affinities (AChE: -6.4 kcal/mol, GST:-5.9 kcal/mol, CYP450: -6.3 kcal/mol). The findings suggest that curcumin is a promising candidate for insect vector control through inhibition of critical enzyme systems involved in neurotransmission and detoxification. Camphor may offer moderate bioactivity, while menthol appears less potent. These insights support further exploration of phenolic compounds as environmentally friendly, natural insecticidal agents against vectors of lymphatic filariasis.
Therapeutic Options for COVID-19: Drug Repurposing of Serine Protease Inhibitor Against TMPRSS2 Abiyyi, Mohammad Wildan; Dwira, Surya; Bustami, Arleni; Erlina, Linda
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 1, No. 2
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The SARS-Coronavirus 2 (SARS-CoV-2) outbreak is a serious global public health threat. Researchers around the world are conducting mass research to control this epidemic, starting from the discovery of vaccines, to new drugs that have specific activities as antivirals. Drug repurposing is a potential method of using drugs with known activity for reuse as COVID-19 therapy. This method has the advantage that it can reduce costs and also the duration in the development of potential drugs. The initial step in drug repurposing can be done computationally to determine the effectiveness and specificity of the drug on the target protein. Molecular docking analysis can see the specific interactions of potential compounds with target proteins by analyzing the energy of the bonds formed. The spike protein of SARS-CoV-2 is a major target in the design and discovery of new drugs for the treatment of Covid-19 disease. In addition, transmembrane protein serine protease (TMPRSS2) from host cells has been shown to have an important role in the proteolytic cleavage of viral spike protein to the ACE2 receptor present in human cells. Based on screening studies, it is known that there are several drugs that have been established that have the potential to inhibit the SARS-CoV-2 transfection mechanism into host cells. 10 potential drug candidates used in this study namely Arbecacin, Bromhexine hydrochloride, Hydroxychloroquine, Camostat mesylate, Darunavir, Dequalinium, Fleroxacin, Lopinavir, Remdesivir, and Octopamine were used in molecular docking. Docking analysis revealed that there were three potential compounds, namely Bromhexine hydrochloride, Camostat mesylate and Octopamine with low binding affinity and inhibition constants. Based on the docking result, Camostat mesylate as the best candidate has a high specific binding affinity for the Ser441 and Asp435 residues present in the TMPRSS2 catalytic triad. Thus, these results reveal the mechanism of inhibition of TMPRSS2 by the known inhibitor Camostat mesylate in detail at the molecular level. Where, Camostat mesylate has a strong bond. This structural information could also be useful for designing and discovering new inhibitors of TMPRSS2, which may be useful for preventing the entry of SARS-CoV 2 into human cells.
Co-Authors Abiyyi, Mohammad Wildan Arleni Bustami Atmaja, Fredy Wirya Candraningrum, Veronica Hesti Dwi Anita Suryandari El Bayani, Gulshan Fahmi Erlina, Linda Fadillah Fadillah Fatriansyah, Jaka Fajar Isbandiputri, Swarnasari Nurandita Kristanty, Diyah Kusmardi Kusmardi Luluk Yunaini Paramita, Rafika Indah Puji Sari Rawina Winita Rizal Subahar Soejono, Alice Hari Sri Suryo Adiyanti, Sri Suryo