@article {1643, title = {In Silico Analysis of Pinostrobin Derivatives from Boesenbergia pandurata on ErbB4 Kinase Target and QSPR Linear Models to Predict Drug Clearance for Searching Anti-Breast Cancer Drug Candidates}, journal = {Pharmacognosy Journal}, volume = {13}, year = {2021}, month = {September 2021}, pages = {1143-1149}, type = {Original Article}, chapter = {1143}, abstract = {

Background: ErbB4 is a member of ErbB family of receptor tyrosine kinases (RTKs) and plays an important role in resistance to ErbB2 inhibitors. Objective: This study aimed to design a pinostrobin derivative with activity as an ErbB4 inhibitor and to establish a quantitative structure-property relationship (QSPR) of pinostrobin and its derivatives to predict drug clearance. Materials and Methods: In this research, an in silico study was conducted on pinostrobin and its derivatives by predicting the prediction of activity spectra for substances (PASS) with PASS online, followed by molecular docking using the AutoDockTools 4.2.6 program on ErbB4 protein kinase and visualizing the docking results using the Discovery Studio Visualizer software. While the study of QSPR pinostrobin and its derivatives was determined using physicochemical parameters with clearance (CLtot) using SPSS. Results: From the data obtained, 5-O-2- phenylacetylpinostrobin has a high affinity for ErbB4 protein with a free energy of binding (ΔG) -10.37 kcal/mol and an inhibition constant (Ki) of 26.06 nM. Conclusion: Probability {\textquotedblleft}to be active{\textquotedblright} (Pa) 5-O-2- phenylacetylpinostrobin of 0.595 for kinase inhibitors and 0.666 for apoptosis agonists, thus becoming candidates for breast cancer drugs. The QSPR model can be used to predict the properties of molecules such as CLtot, this will be useful in the drug design process. The best QSPR regression equation for pinostrobin and its derivatives is Log (1/CLtot) = 0.705 Log S + 0.035 MR + 0.375. This equation can be used as a reference in predicting CLtot.

}, keywords = {5-O-acylpinostrobin, Molecular docking, PASS, Pharmacokinetic, Physicochemical properties}, doi = {10.5530/pj.2021.13.147}, author = {Ersanda Nurma Praditapuspa and Siswandono and Tri Widiandani} } @article {1184, title = {Antimalarial Activity of Flavonoid Compound Isolated from Leaves of Artocarpus altilis}, journal = {Pharmacognosy Journal}, volume = {12}, year = {2020}, month = {June 2020}, pages = {835-842}, type = {Research Article}, chapter = {835}, abstract = {

Introduction: Artocarpus altilis leaves extract has previously been reported as a potential antimalarial drug. Inhibition concentration (IC50) against P. falciparum and effective dose values (ED50) against P. berghei have been reported at 1.32 μg/ml and 0.82 mg/kg, respectively. The aim of this study is to identify the active compound from the ethanol extract of A. Altilis leaves against P. falciparum. Materials and Methods: The isolation of the active compound from the ethanol extract of A. altilis were conducted using chromatography methods, and the chemical structure of the isolated compounds was determined based on NMR and MS spectra data. Antimalarial assay was determined using microscopic method against P. falciparum 3D7 and molecular docking studies was performed using Molegro Virtual Docker version 5.5 program. Results: A flavonoid compound, class of dihydrochalcone was finally isolated from A. altilis and identified as 1-(2,4-dihydroxy phenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3- pentenyl)-2H-1-benzopyran-5-yl]-1-propanone (Compound-1). Antimalarial activity test revealed that the compound strongly inhibited P. falciparum growth, with IC50 value of 1.05 μM. An in silico study to determine the mechanism of action of the compound revealed the existence a 3.BPF receptor that possesses a cysteine protease inhibitor of falcipain-2. Conclusion: Compound-1 were isolated from the leaves of A. Altilis is a good candidate of new source in the development of antimalarial drugs. An animal study using this compound is recommended before a clinical trial.

}, keywords = {Artocarpus altilis, Cysteine protease inhibitor, Dihydrochalcones, P. falciparum 3D7}, doi = {10.5530/pj.2020.12.120}, author = {Agriana Rosmalina Hidayati and Aty Widyawaruyanti and Hilkatul Ilmi and Mulyadi Tanjung and Tri Widiandani and Siswandono and Din Syafruddin and Achmad Fuad Hafid} }