A. Arsianti, Shahjahan Pasha Mahindra, Norma Nur Azizah, Ajeng Megawati Fajrin, Lince Dameria Nadapdap
Background: Breast cancer is one of the most common and deadly forms of cancer in the world. Cancer is a multi-factorial disease. Genetic factors, environment and lifestyle have a role in the development of cancer. One of the mechanisms of cancer development is when an imbalance between free radicals and antioxidants in the human body occurs. Uncontrolled and excessive amount of free radicals and cause cell damage and uncontrolled cell growth. Clitoria ternate is a plant that is often found in Asia and many of the benefits of this flower have been studied. This study aims to determine the phytochemical constituents, antioxidant activity, and cytotoxic activity of Clitoria ternatea against T47D breast cancer cells. Method: Clitoria ternatea in the form of dry powder is macerated in a multi-level manner with n-hexane, ethyl acetate, and ethanol as solvents, producing a Clitoria ternatea extract of the respective solvents. Each extract is then evaluated for its phytochemical constituents, antioxidant activity, and cytotoxic activity using phytochemical test, thin layer chromatography (TLC), DPPH assay, and MTT assay respectively. Results: Phytochemical analysis of Clitoria ternatea shows the presence of glycosides, flavonoids, tannins and triterpenoids with TLC revealing the presence of ten phytochemical constituents. DPPH assay reveals that Clitoria ternatea exhibits a very active antioxidant activity. MTT assay revels Clitoria ternatea has a high cytotoxic activity towards T47D breast cancer cell line with IC50 value ranging from 1.27 μg/mL to 32.38 μg/mL. Conclusion: Chemical constituents of Clitoria ternatea is responsible for the antioxidant and cytotoxic activity towards T47D breast cancer cell line.
{"title":"Phytochemical Analysis, Antioxidant and Anticancer Effects of Clitoria ternatae Extract on Breast T47D Cancer Cells","authors":"A. Arsianti, Shahjahan Pasha Mahindra, Norma Nur Azizah, Ajeng Megawati Fajrin, Lince Dameria Nadapdap","doi":"10.7454/ijmcb.v1i1.1003","DOIUrl":"https://doi.org/10.7454/ijmcb.v1i1.1003","url":null,"abstract":"Background: Breast cancer is one of the most common and deadly forms of cancer in the world. Cancer is a multi-factorial disease. Genetic factors, environment and lifestyle have a role in the development of cancer. One of the mechanisms of cancer development is when an imbalance between free radicals and antioxidants in the human body occurs. Uncontrolled and excessive amount of free radicals and cause cell damage and uncontrolled cell growth. Clitoria ternate is a plant that is often found in Asia and many of the benefits of this flower have been studied. This study aims to determine the phytochemical constituents, antioxidant activity, and cytotoxic activity of Clitoria ternatea against T47D breast cancer cells. Method: Clitoria ternatea in the form of dry powder is macerated in a multi-level manner with n-hexane, ethyl acetate, and ethanol as solvents, producing a Clitoria ternatea extract of the respective solvents. Each extract is then evaluated for its phytochemical constituents, antioxidant activity, and cytotoxic activity using phytochemical test, thin layer chromatography (TLC), DPPH assay, and MTT assay respectively. Results: Phytochemical analysis of Clitoria ternatea shows the presence of glycosides, flavonoids, tannins and triterpenoids with TLC revealing the presence of ten phytochemical constituents. DPPH assay reveals that Clitoria ternatea exhibits a very active antioxidant activity. MTT assay revels Clitoria ternatea has a high cytotoxic activity towards T47D breast cancer cell line with IC50 value ranging from 1.27 μg/mL to 32.38 μg/mL. Conclusion: Chemical constituents of Clitoria ternatea is responsible for the antioxidant and cytotoxic activity towards T47D breast cancer cell line.","PeriodicalId":126496,"journal":{"name":"Indonesian Journal of Medical Chemistry and Bioinformatics","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124034118","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hair loss is commonly found in menopausal women. Hair loss is one of the consequences of hormonal dynamics when a woman stops having menstrual cycle, which affect calcium and vitamin D level in the body. Although it is clear enough that hormonal adjustment is required, older people and another sociodemographic factor prefer herbal-based therapeutic rather than synthetic-based due to tradition and positive experience factors. This study is an in-silico study which aims to point out the possible ligand candidates that can work as Vitamin D Receptor (VDR) agonists. We perform molecular docking using Autodock version 4.2 with the criteria of Lamarckian GA. VDR (PDB ID: 1TXI) was docked with ten compounds and one native ligand, then analyzed using Autodock 4.2. Dolichosterone, Gartanin, and (-)-Matairesinol, Luteolin, 5-HETE, Sinapyl glucoside, and geraniol, in order shows smallest to bigger binding energy when simulated in the software (-9.72, -7.70, -7.20, -6.88, -5.76, -5.71 kcal/mol). Thus, we found that these compounds are potential to become VDR agonist. Further research is still required to determine each compound drug potential and maximize therapeutic concentration for medicinal purposes.
{"title":"Molecular docking of Vitamin D3 Receptor (VDR) with potential herbal substance as ligand to prevent excessive hair loss in menopausal women","authors":"Aditya Parawangsa, Syailendra Karuna Sugito, Ariestiana Ayu Ananda Latifa, Nadya Dinda Safira, Shafa Ayuthaya, Raissa Rahmalia Az Zahra","doi":"10.7454/ijmcb.v1i1.1010","DOIUrl":"https://doi.org/10.7454/ijmcb.v1i1.1010","url":null,"abstract":"Hair loss is commonly found in menopausal women. Hair loss is one of the consequences of hormonal dynamics when a woman stops having menstrual cycle, which affect calcium and vitamin D level in the body. Although it is clear enough that hormonal adjustment is required, older people and another sociodemographic factor prefer herbal-based therapeutic rather than synthetic-based due to tradition and positive experience factors. This study is an in-silico study which aims to point out the possible ligand candidates that can work as Vitamin D Receptor (VDR) agonists. We perform molecular docking using Autodock version 4.2 with the criteria of Lamarckian GA. VDR (PDB ID: 1TXI) was docked with ten compounds and one native ligand, then analyzed using Autodock 4.2. Dolichosterone, Gartanin, and (-)-Matairesinol, Luteolin, 5-HETE, Sinapyl glucoside, and geraniol, in order shows smallest to bigger binding energy when simulated in the software (-9.72, -7.70, -7.20, -6.88, -5.76, -5.71 kcal/mol). Thus, we found that these compounds are potential to become VDR agonist. Further research is still required to determine each compound drug potential and maximize therapeutic concentration for medicinal purposes.","PeriodicalId":126496,"journal":{"name":"Indonesian Journal of Medical Chemistry and Bioinformatics","volume":"55 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128395525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aisyah F. Prawiningrum, Rafika I. Paramita, L. Erlina
Most breast cancer cases are luminal subtypes which are estrogen receptor-sensitive or progesterone receptor-sensitive. Common treatments include surgery and adjuvant endocrine therapy by prescribing selective estrogen receptor degraders (SERD). SERD is a type of medication that inhibits estrogen receptor (ER) activity by degrading it, and as a result, downregulating it. The current FDA-approved SERD can only be administered through intramuscular injection. The aim of this study is to find orally non-toxic and bioavailable herbal alternatives of SERDs in Indonesian Herbal Database by doing virtual screening using LigandScout. The hit compounds were further analyzed using a molecular docking tool, AutoDock. Three compounds that gave the best results in molecular docking, namely kuwanon T, mulberrin, and curcumin, were analyzed in terms of their toxicity and drug-likeness. Based on toxicity and drug-likeness study, curcumin is considered to be the best candidates for SERD alternatives. This result is further supported by molecular dynamic simulation outcome in which curcumin is the most stable while binding with estrogen receptors.
{"title":"Pharmacophore-Based Virtual Screening from Indonesian Herbal Database to Find Putative Selective Estrogen Receptor Degraders","authors":"Aisyah F. Prawiningrum, Rafika I. Paramita, L. Erlina","doi":"10.7454/ijmcb.v1i1.1009","DOIUrl":"https://doi.org/10.7454/ijmcb.v1i1.1009","url":null,"abstract":"Most breast cancer cases are luminal subtypes which are estrogen receptor-sensitive or progesterone receptor-sensitive. Common treatments include surgery and adjuvant endocrine therapy by prescribing selective estrogen receptor degraders (SERD). SERD is a type of medication that inhibits estrogen receptor (ER) activity by degrading it, and as a result, downregulating it. The current FDA-approved SERD can only be administered through intramuscular injection. The aim of this study is to find orally non-toxic and bioavailable herbal alternatives of SERDs in Indonesian Herbal Database by doing virtual screening using LigandScout. The hit compounds were further analyzed using a molecular docking tool, AutoDock. Three compounds that gave the best results in molecular docking, namely kuwanon T, mulberrin, and curcumin, were analyzed in terms of their toxicity and drug-likeness. Based on toxicity and drug-likeness study, curcumin is considered to be the best candidates for SERD alternatives. This result is further supported by molecular dynamic simulation outcome in which curcumin is the most stable while binding with estrogen receptors.","PeriodicalId":126496,"journal":{"name":"Indonesian Journal of Medical Chemistry and Bioinformatics","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115133047","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The crystal structure of the human microsomal complex P450 1A2 with alpha-naphthoflavone, a cytochrome P450 (CYP) enzyme is particularly important, as it is abundant in the human liver and alters a more diverse xenobiotic array than any other group of metabolic enzymes. CYP1A2 is abundantly found in the liver and involved in the metabolism of about 10% of clinically used drugs metabolized by CYP enzymes. The current drug discovery and development mostly uses high-throughput screening (HTS). However, this regular method is time-consuming and costly. To address the issue, an advanced drug discovery and development method namely chemical compound database screening through computational methods used in this study as a promising method for chemical compound identification. Molecular docking predicts the conformation and orientation of the ligand in the binding site of the target protein. The results of molecular bonding of 2hi4 protein with 15 chemical compounds showed that three chemical compounds, benzo(a)pyrene, pteryxine, and quinine had satisfactory binding energy levels. A comparison of amino acids seen from 2D visualization shows that there are 7 amino acids in common, namely ALA317, GLY316, ASP313, ASP320, PHE260, PHE226, and THR118.
{"title":"Analysis and Visualization Of Molecular Docking 2hi4 Protein","authors":"innas widiasti","doi":"10.7454/ijmcb.v1i1.1002","DOIUrl":"https://doi.org/10.7454/ijmcb.v1i1.1002","url":null,"abstract":"The crystal structure of the human microsomal complex P450 1A2 with alpha-naphthoflavone, a cytochrome P450 (CYP) enzyme is particularly important, as it is abundant in the human liver and alters a more diverse xenobiotic array than any other group of metabolic enzymes. CYP1A2 is abundantly found in the liver and involved in the metabolism of about 10% of clinically used drugs metabolized by CYP enzymes. The current drug discovery and development mostly uses high-throughput screening (HTS). However, this regular method is time-consuming and costly. To address the issue, an advanced drug discovery and development method namely chemical compound database screening through computational methods used in this study as a promising method for chemical compound identification. Molecular docking predicts the conformation and orientation of the ligand in the binding site of the target protein. The results of molecular bonding of 2hi4 protein with 15 chemical compounds showed that three chemical compounds, benzo(a)pyrene, pteryxine, and quinine had satisfactory binding energy levels. A comparison of amino acids seen from 2D visualization shows that there are 7 amino acids in common, namely ALA317, GLY316, ASP313, ASP320, PHE260, PHE226, and THR118.","PeriodicalId":126496,"journal":{"name":"Indonesian Journal of Medical Chemistry and Bioinformatics","volume":"3 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115820389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Introduction: Type 2 Diabetes Mellitus (DM) is a metabolic disorder characterized by hyperglycemia caused by B cell dysfunction, insulin resistance, or both. Indonesia and worldwide have an increasing incidence that leads to a significant socio-economic burden. The effective treatment of Type 2 DM with minimal side effects is still challenging. This research aims to identify phytochemical properties in ethanol extract of Mangifera quadrifida and the effectivity as an alfa-glucosidase inhibitor beneficial to research on the treatment of type 2 DM. Method: Mangifera quadrifida was extracted by ethanol as solvent. The phytochemical analysis is conducted by phytochemical screening methods and thin-layer chromatography (TLC). The antidiabetic properties in ethanol extract of Mangifera quadrifida is tested by inhibitory activity on alpha-glukosidase. Result: The ethanol extract of Mangifera quadrifida contains tanin, triterpenoid, flavonoid, and glycoside. TLC test on the ethanol extract of Mangifera quadrifida was detected 4 points (Rf 0,15; 0,464, 0,511; and 0,63). The IC50 to α-glucosidase of Mangifera quadrifida and the acarbose as positive control are 18,19 ppm and 4,88 ppm respectively. Discussion: Tanin, triterpenoid, flavonoid, and glycoside of Mangifera quadrifida have antidiabetic properties. The result on IC50 value in ethanol extract of Mangifera quadrifida is among the active class of antidiabetic group although the value is higher the acarbose. Conclusion: Ethanol extract of the Mangifera quadrifida has phytochemical compunds that have antiadiabetic potential. Acarbose has better IC50 to α-glucosidase compared to Ethanol extract of Mangifera quadrifida.
{"title":"Phytochemical Screening and In-Vitro α-Glucosidase Inhibitory Activity Analysis of Ethanol Extract of Mangifera quadrifida","authors":"Fadilah Fadilah","doi":"10.7454/ijmcb.v1i1.1007","DOIUrl":"https://doi.org/10.7454/ijmcb.v1i1.1007","url":null,"abstract":"Introduction: Type 2 Diabetes Mellitus (DM) is a metabolic disorder characterized by hyperglycemia caused by B cell dysfunction, insulin resistance, or both. Indonesia and worldwide have an increasing incidence that leads to a significant socio-economic burden. The effective treatment of Type 2 DM with minimal side effects is still challenging. This research aims to identify phytochemical properties in ethanol extract of Mangifera quadrifida and the effectivity as an alfa-glucosidase inhibitor beneficial to research on the treatment of type 2 DM. Method: Mangifera quadrifida was extracted by ethanol as solvent. The phytochemical analysis is conducted by phytochemical screening methods and thin-layer chromatography (TLC). The antidiabetic properties in ethanol extract of Mangifera quadrifida is tested by inhibitory activity on alpha-glukosidase. Result: The ethanol extract of Mangifera quadrifida contains tanin, triterpenoid, flavonoid, and glycoside. TLC test on the ethanol extract of Mangifera quadrifida was detected 4 points (Rf 0,15; 0,464, 0,511; and 0,63). The IC50 to α-glucosidase of Mangifera quadrifida and the acarbose as positive control are 18,19 ppm and 4,88 ppm respectively. Discussion: Tanin, triterpenoid, flavonoid, and glycoside of Mangifera quadrifida have antidiabetic properties. The result on IC50 value in ethanol extract of Mangifera quadrifida is among the active class of antidiabetic group although the value is higher the acarbose. Conclusion: Ethanol extract of the Mangifera quadrifida has phytochemical compunds that have antiadiabetic potential. Acarbose has better IC50 to α-glucosidase compared to Ethanol extract of Mangifera quadrifida.","PeriodicalId":126496,"journal":{"name":"Indonesian Journal of Medical Chemistry and Bioinformatics","volume":"145 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114310022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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