Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/7760
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
Authors: Nurma Praditapuspa, Ersanda
Siswandono, Siswandono
Widiandani, Tri
Keywords: 5-O-acylpinostrobin
Molecular docking
PASS
Pharmacokinetic
Physicochemical properties
Issue Date: 2021
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 “to be active” (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. Key words: 5-O-acylpinostrobin, Molecular docking, PASS, Pharmacokinetic, Physicochemical properties
URI: http://localhost:8080/xmlui/handle/123456789/7760
Appears in Collections:VOL 13 NO 5 2021

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