Thông tin nhà nghiên cứu KH&CN

Recent Advances in Computational Modeling of Multi-targeting Inhibitors as Anti-Alzheimer Agents

Heart rate variability during auricular acupressure at the left sympathetic point on healthy volunteers: a pilot study. Frontiers in Neuroscience, 2023, 17, 1116154 (10.3389/fnins.2023.1116154)

In silico approach to identify novel allosteric intracellular antagonist for blocking the interleukin-8/ CXCR2 receptor signaling pathway. Journal of Biomolecular Structure and Dynamics, 2023, (10.1080/07391102.2023.2171136 )

Targeting Olokizumab-Interleukin 6 interaction interface to discover novel IL-6 inhibitors. Journal of Biomolecular Structure and Dynamics, 2023, (10.1080/07391102.2023.2193990).

Discovery Of AcrAB-TolC Pump Inhibitors: Virtual screening and Molecular Dynamic Simulation Approach. Journal of Biomolecular Structure and Dynamics, 2023, (10.1080/07391102.2023.2175381).

The effects of alternative one-point mutation on the resistance of New Delhi Metallo beta-lactamase-1 towards carbapenem antibiotics and β-lactamase inhibitors: an in silico systematically approach. International Journal of Molecular Sciences, 2022, 23, 16083. (doi: 10.3390/ijms232416083)

Auricular acupressure effect on autonomic responses evoked by cold pressor test in healthy volunteers: a pilot study. Evidence-Based Complementary and Alternative Medicine. 2023, 5703760 (10.1155/2022/5703760)

Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigations. Molecular Diversity, 2022, online first (10.1007/s11030-022-10558-7)

LY3041658/ Interleukin-8 complex structure as targets for IL-8 small molecule inhibitors discovery using a combination of in silico methods. SAR and QSAR in Environmental Research, 2022, Vol. 33, issue 10 doi:10.1080/1062936X.2022.2132536

Identification of Diosmin and Flavin adenine dinucleotide as repurposing treatments for monkeypox virus: a computational study. International Journal of Molecular Sciences, 2022, 23(18), 11570

Exploration of chalcones as 3-chymotrypsin like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches. Structural Chemistry, 2022, 33(5), 1707–1725. (doi:10.1007/s11224-022-02000-3)

Heart rate variability during auricular acupressure at heart point in healthy volunteers: a pilot study. Evidence-Based Complementary and Alternative Medicine. 2022, 1019029. 10.1155/2022/1019029

Structure-Based 3D-Pharmacophore Modeling to Discover Novel Interleukin 6 Inhibitors: An In silico Screening, Molecular Dynamics Simulations and Binding Free Energy Calculations. Plos One, 2022, 17(4), e0266632. (10.1371/journal.pone.0266632)

Chalcone derivatives as potential inhibitors of P-glycoprotein and NorA: an in silico and in vitro study. BioMed Research International, 2022, 9982453. (10.1155/2022/9982453)

Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: a computational approach. Plos One, 2022, 17(2), e0264385 (https://doi.org/10.1371/journal.pone.0264385)

Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy. https://doi.org/10.1007/s11030-021-10359-4

Catalyst-free and multicomponent synthesis of 3-aminoalkylated indoles via Mannich-type reaction: multitargeted anticancer, tyrosinase and α-glucosidase inhibitory activities. New Journal of Chemistry, 2021, 45(38), 18183-18191 https://doi.org/10.1039/D1NJ02536H

Design of Curcumin and Flavonoid Derivatives with Acetylcholinesterase and Beta-Secretase Inhibitory Activities Using in Silico Approaches. Molecules 2020, 25(16), 3644. (https://doi.org/10.3390/molecules25163644)

Synthesis, In Silico and In Vitro Evaluation for Acetylcholinesterase and BACE-1 Inhibitory Activity of Some N-Substituted-4-Phenothiazine-Chalcones. Molecules 2020, 25(17), 3916. ( https://doi.org/10.3390/molecules25173916)

Synthesis, In Silico and In Vitro Evaluation of Some Flavone Derivatives for Acetylcholinesterase and BACE-1 Inhibitory Activity. Molecules 2020, 25(18), 4064. (https://doi.org/10.3390/molecules25184064)

Structure-based discovery of ABCG2 inhibitors: a homology protein-based pharmacophore modeling and molecular docking approach. Molecules 2021, 26(11), 3115 (https://doi.org/10.3390/molecules26113115).

Structure-based discovery of interleukin-33 inhibitors: a pharmacophore modeling, molecular docking, and molecular dynamics simulations approach. SAR and QSAR in Environmental Research, 2020, Vol. 31, issue 12, 883-904 (https://doi.org/10.1080/1062936X.2020.1837239)

Prediction model of human ABCC2/MRP2 efflux pump inhibitors: a QSAR study. Molecular Diversity, 2021, Vol. 25, issue 2, 741-75

Peramivir binding affinity with influenza A neuraminidase and research on its mutations using an induced-fit docking approach

Synthesis, in vitro Acetylcholinesterase Inhibitory Activity Evaluation and Docking Investigation of Some Aromatic Chalcones. MedPharmRes, 2017, Vol. 1, Issue 1, pp 15-25. (http://medpharmres.com/view/article/detail/12)

Cinnamide derivatives as Mammalian Arginase Inhibitors: Synthesis, Biological Evaluation and Molecular Docking. International Journal of Molecular Sciences, 2016, Vol. 17, Issue 10, 1656. (http://dx.doi.org/10.3390/ijms17101656)

Machine learning-, rule- and pharmacophore-based classification on the inhibition of P-glycoprotein and NorA. SAR and QSAR in Environmental Research, 2016, Vol. 27, Issue 9, 747-780. http://dx.doi.org/10.1080/1062936X.2016.1233137

“Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors” in "Oncology: Breakthroughs in Research and Practice". ISBN13: 9781522505495. IGI Global. 2017, pages 482-518. http://dx.doi.org/10.4018/978-1-5225-0549-5.ch017

Synthesis of Novel Chalcones as Acetylcholinesterase Inhibitors. Applied Sciences. 2016, Vol. 6, Issue 7, 198. http://dx.doi.org/10.3390/app6070198

Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds. Molecular Diversity, 2016, Vol. 20, Issue 4, pp 945–961. http://dx.doi.org/10.1007/s11030-016-9688-5

Synthesis and Selective Cytotoxic Activities on Rhabdomyosarcoma and Noncancerous Cells of Some Heterocyclic Chalcones. Molecules 2016, 21(3), 329. http://dx.doi.org/10.3390/molecules21030329

A new and effective approach to the synthesis of sulforaphane. Letters in Organic Chemistry, 2016, Vol. 13, Issue 1, 7-10. http://dx.doi.org/10.2174/1570178611666151015214407

Computational assay of Zanamivir binding affinity with original and mutant influenza neuraminidase 9 using molecular docking. Journal of Theoretical Biology, 2015, Vol. 385, 31-39. http://dx.doi.org/10.1016/j.jtbi.2015.08.019

A QSAR model for prediction of hERG potassium channel blockers and screening for large databases. Proceedings of PhD Student poster session, European School of Medicinal Chemistry ESMEC-Urbino, Italy, 2006, Vol. XXVI, pp 122-123. http://www.uniurb.it/MedChem/dottorandir.pdf

HERG-Free: A computational approach. Proceedings of PhD Student poster session, European School of Medicinal Chemistry ESMEC-Urbino, Italy, 2008, Vol. XXVIII, pp 113-114. http://www.esmec.eu/doc/libro_dottorandi08.pdf

2’-Hydroxychalcone Analogues: Synthesis and Structure-PGE2 Inhibitory Activity Relationship. Proceedings of ECSOC-12, The twelfth International Electronic Conference on Synthetic Organic Chemistry, 2008, pp. C0011 (CD-ROM edition, ISBN: 3-906980-20-0, Editor: Julio A. Seijas & M. Pilar Vázquez Tato, Published in 2008 by MDPI, Basel, Switzerland). http://www.usc.es/congresos/ecsoc/12/ECSOC12.htm

Classification model for benzo[c]phenan-thridine analogues with topoisomerase-I inhibitory activity by support vector machine. Proceedings of the Sixth Indochina Conference on Pharmaceutical Science, 2009, pp 127-133

In silico pharmacology for drug discovery: methods and hERG profiling. Proceedings of the Sixth Indochina Conference on Pharmaceutical Science, 2009, pp 362-368.

Synthesis and Antimicrobial Activity of Novel Heterocyclic Chalcones. In Proceedings of the 15th Int. Electron. Conf. Synth. Org. Chem., 1-30 November 2011; Sciforum Electronic Conferences Series, 2011. Editors: Seijas, JA.; Tato, MPV.; Lin, S.-K. Proceedings of the 15th International Electronic Conference on Synthetic Organic Chemistry, 1-30 November 2011. ISBN: 3-906980-25-1, Published in 2012 by MDPI, Basel, Switzerland. http://www.sciforum.net/presentation/789

Synthesis and Biological Evaluation of Novel Heterocyclic Chalcones as Antimicrobial Agents. Proceeding of the 7th Indochina Conference on Pharmaceutical Sciences, Thailand, ISBN 978-974-11-1599-0, 2011, PO-PC-28, 458-461

In silico Models for Classification and Prediction of Acetylcholinesterase Inhibitory Activity. Proceeding of the 7th Indochina Conference on Pharmaceutical Sciences, Thailand, ISBN 978-974-11-1599-0, 2011, PO-PC-27, 616-620

Molecular Docking and 3D-QSAR Study on P. falciparum Enoyl Acyl Carrier Protein Reductase PfENR Inhibition by Triclosan Derivatives. Proceeding of the 7th Indochina Conference on Pharmaceutical Sciences, Thailand, ISBN 978-974-11-1599-0, 2011, OR-PC-15, 568-571

Design, synthesis and biological evaluation of some chalcone derivatives as potential pancreatic lipase inhibitors. The 17th International Electronic Conference on Synthetic Organic Chemistry, 2013, b021; doi:10.3390/ecsoc-17-b021. Editors: Seijas, JA.; Tato, MPV.; Lin, S.-K. Proceedings of the 15th International Electronic Conference on Synthetic Organic Chemistry, 1-30 November 2013. ISBN: 3-906980-46-0, Published in 2014 by MDPI, Basel, Switzerland. doi:10.3390/ecsoc-17-b021

Design, synthesis and biological evaluation of some chalcone derivatives as potential pancreatic lipase inhibitors. Proceedings of The Eighth Indochina Conference on Pharmaceutical Sciences, ISBN 604660159-2, 2013, 540-544

Synthesis and structure-activity relationships on antimicrobial activities of bis-(aryl)thiourea derivatives, Proceedings of the Fourth Indochina Conference on Pharmaceutical Science, 2005, Vol. 2, pp 472-477.

Anti-inflammatory chrysin derivatives – molecular modeling study on cyclooxygenase-2 active site. Proceedings of the Fourth Indochina Conference on Pharmaceutical Science, 2005, Vol. 2, pp 478-483.

Pharmacophore modeling and molecular docking on human ABCC2/MRP2 efflux pump inhibitors. Proceedings of The Eighth Indochina Conference on Pharmaceutical Sciences, ISBN 604660159-2, 2013, 510-516

In silicon modeling for antimalarial compounds. Proceedings of The Eighth Indochina Conference on Pharmaceutical Sciences, ISBN 604660159-2, 2013, 503-509

3D-pharmacophore modelling on retinoic acid receptor. Proceedings of The Eighth Indochina Conference on Pharmaceutical Sciences, ISBN 604660159-2, 2013, 497-502

Molecular modelling on Staphyloccous aureus Nor-a efflux pump inhibitors. Proceedings of The Eighth Indochina Conference on Pharmaceutical Sciences, ISBN 604660159-2, 2013, 134-139

46 bài báo bằng Tiếng Việt trên Tạp Chí Dược Học, Y Học TP. Hồ Chí Minh

“QSAR Studies on Bacterial Efflux Pump Inhibitors” in "Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment" Ed. Kunal Roy. ISBN13: 9781466681361. IGI Global. 2015, pages 238-268. http://dx.doi.org/10.4018/978-1-4666-8136-1.ch007

2D-QSAR and docking studies for novel Staphylococcus aureus Nor-A efflux pump inhibitors. The 2nd International Conference on Computational Science and Engineering (ICCSE-2014), Ho-Chi-Minh City, Vietnam Aug 21-23, 2014. (Oral presentation), B22-O, p. 46. http://icst.org.vn/ICCSE2014/

"Computational Approaches for the Discovery of Novel Hepatitis C Virus NS3/4A and NS5B Inhibitors” in "Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment" Ed. Kunal Roy. ISBN13: 9781466681361. IGI Global. 2015, pages 318-353. http://dx.doi.org/10.4018/978-1-4666-8136-1.ch009

Three and four-class classification models for P-glycoprotein inhibitors using the counter propagation neural networks. SAR and QSAR in Environmental Research, 2015, Vol. 26, Iss. 2, 139–163. http://dx.doi.org/10.1080/1062936X.2014.995701

Virtual Screening for Novel Staphylococcus aureus NorA Efflux Pump Inhibitors from Natural Products. Medicinal Chemistry, 2015, Vol. 11, 135-155. http://dx.doi.org/10.2174/1573406410666140902110903

Pharmacophore modeling for antitargets. Current Topics in Medicinal Chemistry, 2013, Vol.13, issue 9, pp 1002-1014. http://dx.doi.org/10.2174/1568026611313090004

Synthesis and anti Methicillin resistant Staphylococcus aureus activity of substituted chalcones alone and in combination with non-beta-lactam antibiotics. Bioorganic & Medicinal Chemistry Letters, 2012, Vol. 22, issue 14, pp 4555-4560. http://dx.doi.org/10.1016/j.bmcl.2012.05.112

Synthesis and Antibacterial Activity of Some Heterocyclic Chalcone Analogues Alone and in Combination with Antibiotics. Molecules /MDPI AG (IF=2.4), 2012, 17(6), 6684-6696. http://dx.doi.org/10.3390/molecules17066684

QSAR Modeling on Benzo[c]phenanthridine Analogues as Topoisomerase I Inhibitors and Anti-cancer Agents. Molecules/MDPI AG (IF=2.4), 2012, 17(5), 5690-5712. http://dx.doi.org/10.3390/molecules17055690

A Support Vector Machine Classification Model for Benzo[c]phenathridine Analogues with Topoisomerase-I Inhibitory Activity. Molecules/MDPI AG (IF=2.4), 2012, 17(4), 4560-4582. http://dx.doi.org/10.3390/molecules17044560

The hERG potassium channel and drug trapping: insights from docking studies with propafenone derivatives. ChemMedChem/Wiley (IF=3.23), 2010, Vol. 5, Issue 3, pp 436-442. http://dx.doi.org/10.1002/cmdc.200900374

Synthesis and Antifungal Activities of Phenylenedithioureas, Bioorganic & Medicinal Chemistry Letters / Elsevier (IF=2.6), 2004, Vol. 14, Issue 3, pp 653-656. http://dx.doi.org/10.1016/j.bmcl.2003.11.044

Synthesis and Phosphodiesterase 5 Inhibitory Activity of New Sildenafil Analogues Containing a Phosphonate Group in the 5´-Sulfonamide Moiety of Phenyl Ring, Bioorganic & Medicinal Chemistry Letters/ Elsevier (IF=2.6), 2004, Vol.14, Issue 9, pp 2099-2103. http://dx.doi.org/10.1016/j.bmcl.2004.02.040

Identification of Novel Ligands for the Z-DNA Binding Protein by Structure-Based Virtual Screening, Chemical & Pharmaceutical Bulletin / The Pharmaceutical Society of Japan (IF=1.4), 2007, Vol. 55, Issue 2, pp 340-342. http://dx.doi.org/10.1248/cpb.55.340

3D-QSAR Studies on Sildenafil Analogues, Selective Phosphodiesterase 5 Inhibitors, Bioorganic & Medicinal Chemistry Letters/ Elsevier (IF=2.6), 2007, Vol.17, Issue 15, pp 4271-4274. http://dx.doi.org/10.1016/j.bmcl.2007.05.064

Predictive models for hERG channel blockers: Ligand-based and structure-based approaches, Current Medicinal Chemistry / Bentham Science Publishers (IF=5.2), 2007, Vol.14, Issue 28, pp 3003-3026. http://dx.doi.org/10.2174/092986707782794087

A Binary QSAR Model for Classification of hERG Potassium Channel Blockers, Bioorganic & Medicinal Chemistry / Elsevier (IF=2.8), 2008, Vol. 16, Issue 7, pp. 4107-4119. http://dx.doi.org/10.1016/j.bmc.2008.01.017

Predictive QSAR Models for Polyspecific Drug Targets: The Importance of Feature Selection, Current Computer-Aided Drug Design / Bentham Science Publishers, 2008, Vol 4, Issue 2, pp 91-110. http://dx.doi.org/10.2174/157340908784533256

Classification model for HERG inhibitors by counter-propagation neural networks, Chemical Biology and Drug Design / Wiley-Blackwell (IF=2.1), 2008, Vol72, Issue 4, pp 279-289. http://dx.doi.org/10.1111/j.1747-0285.2008.00705.x

Similarity-Based SIBAR Descriptors for Classification of Chemically Diverse hERG Blockers, Molecular Diversity / Springer (IF=2.7), 2009, Vol. 13, Vol. 13, Issue 3, pp 321-336. http://dx.doi.org/10.1007/s11030-009-9117-0

Inhibitory activity of prostaglandin E2 production by the synthetic 2’-hydroxychalcone analogues: synthesis and SAR study, Bioorganic & Medicinal Chemistry Letters /Elsevier (IF=2.6), 2009, Vol. 19, Issue 6, pp 1650-1653. http://dx.doi.org/10.1016/j.bmcl.2009.02.001

Nghiên cứu bào chế thuốc tiêm paclitaxel ở qui mô pilot

Thiết kế và tổng hợp các dẫn chất flavonoid và curcumin có hoạt tính ức chế sự thành lập và kết tập β-amyloid

Ứng dụng dược tin học trong định hướng tổng hợp các chất tương đồng benzo[c]phenanthridin có tác dụng kháng ung thư

Tổng hợp và đánh giá tác dụng kháng Staphylococcus aureus đề kháng methicillin của chalcon riêng rẽ hoặc phối hợp với kháng sinh.

Nghiên cứu xây dựng mô hình phân biệt và dự đoán các chất có khả năng ức chế bơm ngược và ứng dụng trên nhóm dẫn chất flavonoid

Nghiên cứu qui trình công nghệ tổng hợp ba dẫn xuất từ theophyllin

Nghiên cứu bào chế thuốc tiêm paclitaxel ở qui mô pilot

Xây dựng mô hình phân loại và dự đoán hoạt tính kháng sốt rét của các chất hóa học bằng phương pháp PLS và SVM

Thiết kế và tổng hợp các dẫn chất flavonoid và curcumin có hoạt tính ức chế sự thành lập và kết tập β-amyloid