@article {1929, title = {Molecular Docking Estrogen Receptor Alpha Antagonist and P53- MDM2 Inhibitor, ADMET Prediction of Alkaloid Compound from Mitragyna speciosa for Breast Cancer Therapy}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {January 2023}, pages = {912-916}, type = {Original Article }, chapter = {912}, abstract = {

Introduction: Breast cancer is one of the major universal health problems affecting more than two million cases per year. Estrogen receptor alpha (ERα) and P53 are common targets for the treatment of breast cancer and are primarily involved in cell proliferation. The function of p53 protein is regulated by direct binding to MDM2 protein. Therefore, inhibition of p53-MDM2 interaction leads to reactivating p53 activity. Alkaloid compounds generally have potential anticancer effect. Alkaloid compound from Mitragyna speciosa have the potential for anticancer. Methods: The method used is molecular docking with AutoDockTools 1.5.6 program. Predict the properties of physicochemical, pharmacokinetic, and toxicity prediction tests (ADMET) using pkCSM. Results: The results showed that speciophylline, corynoxine A, and corynoxine B have the best values in free binding energy (ΔG) for estrogen receptor (ERα) alpha receptor. Meanwhile, mitraphylline, mitrafoline, and corynoxine B have the best values for protein P53. Predict ADMET using the pkCSM, the alkaloid compound has strong lipophilicity and good permeability so it predicts the ability to penetrate intestinal cell membranes and the skin membrane. Spesiofilin, mitraphylline, and mitrafolin are not expected hepatotoxic. Conclusion: Speciophylline and mitraphylline have potential as anticancer drugs through the inhibitory of estrogen receptor alpha and MDM2 reseptor.

}, keywords = {ADMET, Alkaloid, Breast cancer, Docking, Mitragyna speciosa}, doi = {10.5530/pj.2022.14.188}, author = {Puja Adi Priatna and Rizki Rahmadi Pratama and Retno Widyowati and Sukardiman} } @article {1865, title = {Potential Role of Mitragynine as Lipolysis Stimulator via Adrenergic Signalling: Docking Model Study}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {October 2022}, pages = {527-531}, type = {Original Article}, chapter = {527}, abstract = {

Backgrounds: Mitragynine is the most popular of the more than 50 alkaloids contained in M.Speciosa. In particular, the Mitragynine alkaloid has the potential to increase lipid (fats) metabolism through specific pathways such as adenylyl cyclase signaling via adrenergic receptors. In this case, Asp Amino acid and Ser are the types of residues that can activate adenylyl cyclase to initiate a series of activities in cells. Methods: This study used Mitragynine ligand and adrenergic receptors (α1b, α2a, α2b, α2c dan β1). The receptor candidates were tested using Autodock whose test results were presented in the form of tables and 3-dimensional images using the Biovia Discovery Studio. Results: Hydrogen bonds were formed between Mitragynine and the amino acids Asp and Ser at the β1-adrenergic receptor. The binding amino acids were found in Ser20 and Asp21 with energy bond of -5.26 kcal/mol and IC50: 111.35 ppm. Meanwhile, at the adrenergic receptor α2b there was only Asp residue that formed hydrogen bond with Mitragynine namely Asp218A. The energy bond formed between the two was -5.19 kcal/mol and IC50: 125.04 ppm. Conclusion: Mitragynine has the potential to stimulate lipolysis through the pathways of α2b and β1-adrenergic receptors.

}, keywords = {Adrenergic, Docking, Lipolysis, Mitragynine}, doi = {10.5530/pj.2022.14.130}, author = {Khoirul Rista Abidin and Ronny Lesmana and Mas Rizky Anggun Adipurna Syamsunarno and Kelana Kusuma Dharma} } @article {827, title = {Molecular Docking Studies of Phytochemicals from Leucas aspera Targeting Escherichia coli and Bacillus subtilis Subcellular Proteins}, journal = {Pharmacognosy Journal}, volume = {11}, year = {2019}, month = {March 2019}, pages = {278-285}, type = {Original Article}, chapter = {278}, abstract = {

Objective: Bacterial subcellular proteins play a vital role in cell division, pilus assembly and virulence. In addition, such proteins were perceived as potential antimicrobial targets. Therefore, in this article we attempt to screen for potential phytochemicals that can target those subcellular proteins. Methods: A computational screening for phytochemicals from Leucas aspera with better bioavailability followed by molecular docking studies for better understanding of interaction between phytochemical and target proteins. Results: erythro-2-(4-allyl-2,6- dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol and Leucasperone B from Leucas aspera possess great binding affinity (\> -100 kcal/mol) towards one or more bacterial subcellular protein targets and possess bioavailability. Conclusion: Based on the docking result we claim that erythro-2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl) propan-1-ol and Leucasperone B could serve as an effective antimicrobial compounds to treat bacterial infections.

}, keywords = {Antimicrobials, Computational screening, Docking, Phytochemicals, Subcellular proteins}, doi = {10.5530/pj.2019.11.43}, author = {Vivek Jagadeesan Sharavanan and Muthusaravanan Sivaramakrishnan and Ram Kothandan and Shanmugaprakash Muthusamy and Kumaravel Kandaswamy} } @article {562, title = {Antimicrobial Potential of Crude Extracts of Thespesia populnea L. Flower on Multiple Drug Resistant Opportunistic Pathogens in HIV/AIDS}, journal = {Pharmacognosy Journal}, volume = {10}, year = {2018}, month = {March 2018}, pages = {590-597}, type = {Original Article}, chapter = {590}, abstract = {

Background: Thespesia populnea L. commonly known as tulip tree or \‘portia\’ tree has been traditionally used for different illnesses. Thespesia populnea L. is considered to have high tannin content and have high therapeutic value. Purpose: The antifungal and antibacterial potential of T. populnea L. should be checked on multiple drug resistant opportunistic pathogens Pseudomonas aeruginosa and Candida albicans in HIV/AIDS patients. Methods: In order to check the effect of antibiotics antibiogram was studied with antibiotic sensitivity discs. To study the major factor affecting resistance test on formation of biofilm was done by tube and plate methods. The dried flower powder was subjected to sauxlaut hot extraction and the crude extract was analysed by Gas Chromatography and Mass Spectrophotoscopy. Antimicrobial potential of the ethyl acetate extract of the flower was checked by well agar diffusion, UV Spectrometry for growth rate and docking of selected compounds on the microbes of our study by the application of a software. Results: The tested extracts and the selected compounds have showed significant results in the antimicrobial activities against the opportunistic pathogens in human. Higher the concentration of the extracts better is the inhibition of microbes. Conclusion: The study provides a scientific rationale for the traditional use in the management of opportunistic pathogens which are multidrug resistant.

}, keywords = {Antibiogram, Antimicrobial, Biofilm, Docking, Inhibition, Multidrug Resistant, Opportunistic Pathogens}, doi = {10.5530/pj.2018.3.97}, url = {http://fulltxt.org/article/530}, author = {Jancy Varghese and S. Rajamani and Betty Daniel} } @article {595, title = {Repairing Effects of Aqueous Extract of Kalanchoe pinnata (Lmk) Pers. on Lupus Nephritis Mice}, journal = {Pharmacognosy Journal}, volume = {10}, year = {2018}, month = {March 2018}, pages = {548-552}, type = {Original Article}, chapter = {548}, abstract = {

Kalanchoe pinnata (Lmk) Pers (KP) has an immunosuppressive effect on delayed-type hypersensitivity test. Based on it, this research aimed to determine the repairing effects of aqueous extract of KP on lupus nephritis mice and identified its active compound. The KP extract profile was determined using UPLC-QTOF-MS/MS instrument. We examined six mice groups consisting of three curative treatment groups, one standard group receiving prednisone, one preventive group receiving KP extract, and one healthy (healthy and untreated) group. At the end of the experiment, we measured the proteinuria and renal histology parameters. To recognize the active compound in the KP profile, we performed in silico assays for the flavonoid compounds to bind to the glucocorticoid receptor. We played in silico tests for the flavonoid compounds to identify the active compound in the KP profile. We found the repairing effect of KP was detected in the kidney, demonstrated by its low proteinuria level and its better tissue structure. In the curative group, the urine protein level and its glomerular inflammation decreased. In the preventive group, the aqueous extract of KP could prevent lupus nephritis manifestations in the kidney. Bryophyllin A is the most active compound of the KP. However, further research is needed to understand the mechanism involved. We conclude, the aqueous extract, especially its bryophyllin A, have beneficial effects in repairing the function and tissue structure of lupus manifestations in mice kidney.

}, keywords = {Docking, Glomerulonephritis, Inflammation, Lupus, Proteinuria}, doi = {10.5530/pj.2018.3.89}, url = {http://fulltxt.org/article/522}, author = {Niken Indriyanti and Afrillia Nuryanti Garmana and Finna Setiawan} } @article {738, title = {Virtual Screening of Indonesian Herbal Database as Murine Double Minute-2 (MDM2) Inhibitor}, journal = {Pharmacognosy Journal}, volume = {10}, year = {2018}, month = {August 2018}, pages = {1184-1189}, type = {Original Article}, chapter = {1184}, abstract = {

Background: Murine Double Minute-2 (MDM2) overexpression causes the p53 deficiency, so the role p53 as a cell regulator does not work in the case of cancer. Methods: In this study, virtual screening of Indonesian herbal database to discover MDM2 inhibitors was carried out. Autodock and Autodock Vina validated with Directory of Useful Decoy-Enhanced (DUD-E). Validation parameters were performed with Enrichment Factor, Receiver Operating Characteristics, and Area Under Curve. Results: The validation with the grid box 70x70x70 on Autodock resulting AUC value 0.72, while in Autodock Vina 0.43. Autodock Vina did not fulfilll the standard value but still used for comparison. Based on the virtual screening result, top ten compounds from Autodock are Nimolicinol, Jacoumaric acid, Isoarborinol, Lantic acid, Diosgenin, Theasaponin E1, Taraxasterol, Leucadenone C, Simiarenol, and Alpha-Amyrin were found to have strong interaction with MDM2, with binding energy (\ΔG) ranging from -8.83 to -9.65 kcal/mol. The Autodock Vina screening resulted in the identification of Yuehchukene, Morusin, Cyanidin, Leucadenone C, Roxburghine-B, Ocidentoside, Beta-sitosterol, Curine, Withangulatin, and Jacoumaric acid as potential inhibitors with binding energy (\ΔG) ranging from -8.7 to -9.4 kcal/mol. Conclusion: Jacoumaric acid and Leucadenone C were shown to interact with the active site in MDM2 at residues Leu54, Ile61, Met62, and Ile99.

}, keywords = {Cancer, Docking, Indonesian Herbal, Inhibitor, MDM2, Virtual Screening}, doi = {10.5530/pj.2018.6.203}, author = {Alexander Victory and Rezi Riadhi Syahdi and Arry Yanuar} } @article {83, title = {Anti-diabetic Properties of Thymoquinone is unassociated with Glycogen Phosphorylase Inhibition}, journal = {Pharmacognosy Journal}, volume = {7}, year = {2015}, month = {01/2015}, pages = {406-410}, type = {Original Article}, chapter = {406}, abstract = {

Background: Nigella sativa L. (Black seed), is commonly used by traditional healers as a remedy for more than four thousand years. The antidiabetic property of N. sativa seeds oil is attributable to the presence of Thymoquinone (TQ). On the other hand many studies have been designed to investigate the possible effects of the TQ in Streptozotocin (STZ) and nicotinamide (NA)-induced diabetes in rats. Aim of the study: The aim of this study was to elucidate the mechanisms underlying the glucose lowering effects of thymoquinone. Methods: In vitro and in silico using glycogen phosphorylase (GPa) enzyme assay and docking tools were used. Results: Oral administration of TQ for 60 days, dose dependently improved the glycemic status in STZ-NA induced diabetic rats. GPa activity was measured in the direction of glycogen synthesis by the release of phosphate from glucose-1-phosphate. TQ at a concentration of 0.05 Mm inhibits GPa activity by only 14.9\%. Conclusion: These results show that TQ at 60 mg/kg b.w is associated with potential antihyperglycemic effects. Furthermore, anti-diabetic properties of TQ are unassociated with glycogen phosphorylase inhibition.

}, keywords = {Diabetes, Docking, Enzyme, Glycogen phosphorylase inhibition, Streptozotocin, Thymoquinone.}, doi = {10.5530/pj.2015.6.16}, author = {Nahid Mahmoud Hassan El-Ameen and Manal Mohamed Elhassan Taha and Siddig Ibrahim Abdelwahab and Asaad Khalid and Fatima Elfatih and Mona Awad Kamel and Bassem Yousif Sheikh} }