Junie B. Billones
Professor
Joint Bioinorganic and Biocomputational Sciences (JBBs) Group
Chemistry Unit
Department of Physical Sciences and Mathematics
Biography
My research work focuses on computer-aided discovery and development of drugs including pharmacophore-based screening, molecular docking, molecular dynamics, molecular modeling of small molecules, and quantitative structure-activity relationship studies. I am also involved in spectro-electrochemical studies of coordination complexes in line with my long-standing interest in ligand effects in the field of Inorganic Chemistry and its application in health sciences.
Interests
- Computational Chemistry
- Computer-Aided Drug Discovery
- Coordination Chemistry
- Spectro-electrochemistry
Education
-
PhD Chemistry
University of the Philippines Diliman
-
BS Agricultural Chemistry
Visayas State University
Publications
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(2022).
Computer-aided screening for potential inhibitory compounds against a Klebsiella pneumoniae local isolate containing SHV-1 and CTX-M antibiotic resistance genes.
Philippine Journal of Health Research and Development.
(2021).
In Silico Discovery of Natural Products Against Dengue RNA-Dependent RNA Polymerase Drug Target.
Chem-Bio Informatics Journal.
(2021).
Logistic regression and random forest unveil key molecular descriptors of druglikeness.
Chem-Bio Informatics Journal.
(2021).
Plectranthus amboinicus (Spreng.) Semi-purified Fractions with Selective $β$-Glucuronidase Inhibition Elucidated with gas chromatography-mass spectrometry and in silico docking.
Pharmacognosy Magazine.
(2020).
In ovo and in silico evaluation of the anti-angiogenic potential of syringin.
Drug Design, Development and Therapy.
(2020).
In silico strategies in tuberculosis drug discovery.
Molecules.
(2020).
Influence of Varying Functionalization on the Peroxidase Activity of Nickel (II)--Pyridine Macrocycle Catalysts: Mechanistic Insights from Density Functional Theory.
Computation.
(2020).
Preliminary characterization and in silico studies on the alpha-amylase inhibitors from Momordica charantia AMP06 methanolic leaf extract.
Philippine Journal of Biochemistry and Molecular Biology.
(2019).
Antiangiogenesis Potential of Alpinumisoflavone as an Inhibitor of Matrix Metalloproteinase-9 (MMP-9) and Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2).
Current Enzyme Inhibition.
(2019).
Molecular descriptors for drugs: A discriminant analysis.
Phil J Health Res Devel.
(2019).
Mutations L163P and R190C in NKX2-5 Confer More Stability to the Protein's Binding to DNA.
The FASEB Journal.
(2019).
Structure-based discovery of inhibitors against MurE in methicillin-resistant Staphylococcus aureus.
Oriental Journal of Chemistry.
(2019).
Virtual Screening of Natural Products and Drugs as Inhibitors against Aspartate Transcarbamoylase and Orotidine-5'-Monophosphate Decarboxylase inP lasmodium falciparum.
Philippine Journal of Health Research and Development.
(2018).
In silico analysis of binding interactions between GSK983 and human DHODH through docking and molecular dynamics.
AIP Conference Proceedings.
(2018).
Retusenol Potentially Inhibits Putative Drug Targets for Tuberculosis, Cardiovascular Diseases, Cancer and HIV: A Reverse Docking Study.
Oriental Journal of Chemistry.
(2017).
Deciphering the Calculated QSAR Properties of Polyaryl Compounds that Influence their Xanthine Oxidase Inhibition Using Discriminant Analysis.
Philippine Journal of Health Research and Development.
(2017).
In silico discovery and in vitro activity of inhibitors against Mycobacterium tuberculosis 7, 8-diaminopelargonic acid synthase (Mtb BioA).
Drug design, development and therapy.
(2017).
Randic Shape and Size Indices Account for the Variability in Xanthine Oxidase Inhibitory Activity of a Family of Fused Pyrans.
Oriental Journal of Chemistry.
(2016).
Reverse docking study unravels the potential Mycobacterium tuberculosis enzyme targets of Agelasine F.
Orient J Chem.
(2016).
Synthesis and crystal structure of [2, 7, 12-trimethyl-3, 7, 11, 17-tetraazabicyclo [11.3. 1] heptadeca-1 (17), 13, 15-triene-$ąppa$4N] copper (II) bis (perchlorate).
Acta Crystallographica Section E: Crystallographic Communications.
(2016).
Toward antituberculosis drugs: in silico screening of synthetic compounds against Mycobacterium tuberculosis l, d-transpeptidase 2.
Drug Design, Development and Therapy.
(2015).
Cluster and multi-linear regression analyses guided identification of molecular descriptors that account for cyclooxygenase activities.
Journal of Chemical and Pharmaceutical Research.
(2015).
Piggyback drug development: Molecular docking of Entacapone analogues as direct M. tuberculosis InhA inhibitors.
Journal of Chemical and Pharmaceutical Research.
(2015).
Simultaneous Electrochemical Determination of Hypoxanthine and Xanthine by Poly(Threonine) Film-Modified Electrode.
Analytical & Bioanalytical Electrochemistry.
(2015).
Variation of electrode potential and charge transfer bands in series of tetravalent ruthenium complexes [RuCl6- n (PrCN) n] n- 2.
Inorganica Chimica Acta.
(2015).
Virtual Screening for Possible Allosteric Inhibitors of Dengue RNA-dependent RNA polymerase (RdRp).
Philippine Journal of Health Research and Development.
(2015).
Virtual screening of natural products, molecular docking and dynamics simulations on M. tuberculosis S-adenosyl-L-homocysteine hydrolase.
Orient J Chem.
(2014).
A univariate analysis of molecular properties and inhibitory activity of dihydrothiophenones against dihydroorotate dehydrogenase of malaria parasite.
Journal of Chemical and Pharmaceutical Research.
(2014).
Structure-Based Design of Inhibitors Against Maltosyltransferase GlgE.
Oriental Journal of Chemistry.
(2014).
Virtual screening against M. tuberculosis 7, 8-diaminopelargonic acid synthase (MtbBioA) and in silico toxicity evaluation of top hits.
Current Enzyme Inhibition.
(2014).
Virtual screening against Mycobacterium tuberculosis isocitrate lyase and in silico ADME-Tox evaluation of top hits.
J Chem Pharm Res.
(2013).
Multiple linear regression model of Shiga toxin inhibitory activity of dihydroquinazolinone derivatives of Retro-2cycl.
Philippine Science Letters.
(2013).
Quantitative structure-activity relationship study of curcumin analogues as anti-proliferative agents of human prostate cancer cell line (PC-3).
Kimika.
(2012).
Towards antituberculosis drugs: molecular docking of curcumin and its analogues to pantothenate synthetase.
Phil J Sci.
(2012).
Towards antituberculosis drugs: virtual screening for potential inhibitors of pantothenate synthetase of Mycobacterium tuberculosis.
Phil Sci Lett.
(2011).
QSAR Study of Cyclooxygenase-2 (COX-2) Inhibitors.
Philippine Journal of Science.
(2011).
Variation in both metal and ligand frontier orbital levels in series of [RuCl6- n (PrCN) n] z (n= 0--6) complexes.
Inorganic Chemistry Communications.
(2009).
Computational Studies of Dipyridodiazepinones as Human Immunodeficiency Virus (HIV) Reverse Transcriptase Inhibitors.
Philippine Journal of Science.
Contact
- jbbillones@up.edu.ph
- Rm. 102, Rizal Hall, UP Manila, Padre Faura St., Ermita, Manila, NCR 1000