@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 {1804, title = {Molecule Attachment and Prediction of ADMET Compounds in Cinnamomum burmannii on Orexin Receptor as Anti-insomnia}, journal = {Pharmacognosy Journal}, volume = {14}, year = {2022}, month = {June 2022}, pages = {576-583}, type = {Research Article}, chapter = {576}, abstract = {

Background and Objectives: Insomnia is a sleep disorder characterized by a person{\textquoteright}s dissatisfaction with the quantity or quality of sleep. Suvorexant is a sedative and hypnotic drug that has been shown to be useful for the treatment of insomnia and can act more centrally and selectively on the orexin system. However, suvorexant has quite a lot of side effects. According to research, cinnamon has pharmacological benefits, one of which is anti-insomnia. The aimed this study to determine the interaction between the compounds contained in the cinnamon plant and the Orexin receptor with the molecular anchoring method and to determine the prediction of the ADMET properties of cinnamon compounds which have the potential as anti-insomniac. Material and Methods: The research method was in-silico study consisted of validation, bonding of cinnamon compounds and prediction of ADMET properties. Results: The results showed that cinnamon compounds, namely Cinnamic acid and Methylhidroxy calcone, had the best interactions with lower Gibbs bond energy values (ΔG) and inhibition constants (Ki). From the results of the prediction of ADMET properties, the Methylhydroxy calcone compound obtained positive results on the hepatotoxicity parameter and the Cinnamic acid compound obtained negative results, which means that the compound does not have toxic properties. Conclusion: The Cinnamic acid could be used as a new promising anti-insomnia agent.

}, keywords = {ADMET, Cinnamic acid, Cinnamomum burmanii, Insomnia, Orexin.}, doi = {10.5530/pj.2022.14.74}, author = {Resmi Mustarichie and Nyi Mekar Saptarini and Sandra Megantara} } @article {745, title = {Antibacterial Property and Molecular Docking Studies of Leaf Calli Phytochemicals of Bridelia scandens Wild.}, journal = {Pharmacognosy Journal}, volume = {10}, year = {2018}, month = {August 2018}, pages = {1221-1229}, type = {Original Article}, chapter = {1221}, abstract = {

Background: Bridelia scandens Wild. (Euphorbiaceae) leaves are widely used to cure asthma, bronchitis pleurisy, exudation, sores in mouth and genital cancers. Objective: To evaluate antibacterial activity of the leaf calli methanol extract (LCME). Materials and Methods: Mass production of leaf calli was established on MS medium supplemented with 0.5 mg/L BAP and 0.5 mg/L 2, 4-D. Methanol extract of the dried calli was subjected to HR-LCMS analysis, antibacterial screening of the extract was carried out against human pathogenic clinical isolates. Molecular docking study of HR-LCMS identified compounds was performed by docking with bacterial enzyme DNA gyrase. Results: HR-LCMS analysis of LCME shows that the compounds azaperone bifonazole, fusidic acid, lasalocid and quinine as the major constituents. The antibacterial screening of LCME against clinical pathogens showed significant bactericidal activity against the strains Staphylococcus aureus (17.67\±0.88 mm.d.), Streptococcus pneumonia (13.67\±0.33), Pseudomonas aeruginosa (16.33\±0.67), Salmonella typhi (17.67\±0.33), and Vibrio cholera (15.33\±0.33) as compared to the standard drug ciprofloxacin. The molecular docking of lasalocid against the bacterial enzyme DNA gyrase exhibited good binding affinity of -4.9 kcal/mol, good drug likeness (2.5589), 2 hydrogen bonds and hydrophobic interaction with 7 amino acid residues, so that lasalocid processes good inhibitor as compared to other 4 compounds. Conclusion: LCME of Bridelia scandens showed significant antibacterial activity against Staphylococcus aureus and Salmonella typhi. Lasalocid is the major phytocomponent of LCME which exhibited good inhibitory activity against bacterial enzyme DNA gyrase. This investigation supported traditional claim of LCME as potential antibacterial drug.\ 

}, keywords = {ADMET, Antibacterial, Bridelia scandens, DNA Gyrase, Molecular docking}, doi = {10.5530/pj.2018.6.209}, author = {Ravikumar Shivakumar and Krishna Venkatarangaiah and Sudhesh Shastri and Ravishankara Burladinni Nagaraja and Ajith Sheshagiri} }