PUBLICATIONS

Machine Learning

Chuntakaruk, H., Hengphasatporn, K., Shigeta, Y., Aonbangkhen, C., Lee, V.S., Khotavivattana, T., Rungrotmongkol, T. and Hannongbua, S., (2024). FMO-guided design of darunavir analogs as HIV-1 protease inhibitors. Scientific Reports, 14(1), p.3639.

Gautam, V., Gaurav, A., Masand, N., Lee, V. S., & Patil, V. M. (2023). Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system. Molecular Diversity, 27(2), 959-985.

Wisitponchai, T., Shoombuatong, W., Lee, V. S., Kitidee, K., & Tayapiwatana, C. (2017). AnkPlex: algorithmic structure for refinement of near-native ankyrin-protein docking. BMC bioinformatics, 18, 1-12.

Computational Medicinal Chemistry

Chong, W. L., Saparpakorn, P., Sangma, C., Lee, V. S., & Hannongbua, S. (2023). Insight into free energy and dynamic cross-correlations of residue for binding affinity of antibody and receptor binding domain SARS-CoV-2. Heliyon, 9(1).

Leong, S.T., Liew, S.Y., Khaw, K.Y., Hassali, H.A., Richomme, P., Derbré, S., Lee, V.S., Yahya, R. and Awang, K., (2023). 13C NMR-based dereplication using MixONat software to decipher potent anti-cholinesterase compounds in Mesua lepidota bark. Bioorganic Chemistry, 141, p.106859.

Nahir, C. F., Putra, M. Y., Wibowo, J. T., Lee, V. S., & Yanuar, A. (2023). The Potential of Indonesian Marine Natural Product with Dual Targeting Activity through Sars-Cov-2 3CLPRO AND PLPRO: An In Silico Studies. International Journal of Applied Pharmaceutics, 15(5), 171-180.

Nawawi, M. F., Salleh, N. M., Lee, V. S., & Cheng, S. F. (2023). Synthesis, characterization and structure-mesomorphic properties relationship of palm-based azo-ester bridged liquid crystals from caprylic acid. Industrial Crops and Products, 199, 116765.

Juntit, O. A., Sornsuwan, K., Wisitponchai, T., Sanghiran Lee, V., Sakkhachornphop, S., Yasamut, U., & Tayapiwatana, C. (2023). Dimeric Ankyrin with Inverted Module Promotes Bifunctional Property in Capturing Capsid to Impede HIV-1 Replication. International Journal of Molecular Sciences, 24(6), 5266.

Tan, X.H., Chong, W.L., Lee, V.S., Abdullah, S., Jasni, K., Suarni, S.Q., Perera, D., Sam, I.C. and Chan, Y.F., (2023). Substitution of Coxsackievirus A16 VP1 BC and EF Loop Altered the Protective Immune Responses in Chimera Enterovirus A71. Vaccines, 11(8), p.1363.

Eid, E. E., Alshehade, S. A., Almaiman, A. A., Kamran, S., Lee, V. S., & Alshawsh, M. A. (2023). Enhancing the Anti-Leukemic Potential of Thymoquinone/Sulfobutylether-β-cyclodextrin (SBE-β-CD) Inclusion Complexes. Biomedicines, 11(7), 1891.

Al-Nema, M., Gaurav, A., & Lee, V. S. (2023). Designing of 2, 3-dihydrobenzofuran derivatives as inhibitors of PDE1B using pharmacophore screening, ensemble docking and molecular dynamics approach. Computers in Biology and Medicine, 159, 106869.

Mekzali, N.W., Chee, C.W., Abdullah, I., Lee, Y.K., Rashid, N.N., Lee, V.S., Othman, R., Hashim, N.M. and Chee, C.F., (2023). Effects of Alkoxy Chain Length and 1-Hydroxy Group on Anticolorectal Cancer Activity of 2-Bromoalkoxyanthraquinones. Medicinal Chemistry, 19(9), pp.897-905.

Mekzali, N.W., Chee, C.W., Abdullah, I., Lee, Y.K., Rashid, N.N., Lee, V.S., Othman, R., Hashim, N.M. and Chee, C.F., (2023). Effects of Alkoxy Chain Length and 1-Hydroxy Group on Anticolorectal Cancer Activity of 2-Bromoalkoxyanthraquinones. Medicinal Chemistry, 19(9), pp.897-905.

Le-Dao, H.A., Dinh, T.T., Tran, T.L., Lee, V.S. and Tran-Van, H., (2023). Molecular Dynamics Simulations Reveal Novel Interacting Regions of Human Prion Protein to Brucella abortus Hsp60 Protein. Molecular Biotechnology, pp.1-9.

Liew, S.Y., Sivasothy, Y., Shaikh, N.N., Javaid, K., Isa, D.M., Lee, V.S., Choudhary, M.I. and Awang, K., (2023). Natural α-glucosidase inhibitors from selected medicinal plants in Malaysia.

Sukumaran, S.D., Nasir, S.B., Tee, J.T., Buckle, M.J., Othman, R., Rahman, N.A., Lee, V.S., Bukhari, S.N.A. and Chee, C.F., (2021). Analogues of 2′-hydroxychalcone with modified C4-substituents as the inhibitors against human acetylcholinesterase. Journal of Enzyme Inhibition and Medicinal Chemistry, 36(1), pp.130-137.

Lythell, E., Suardíaz, R., Hinchliffe, P., Hanpaibool, C., Visitsatthawong, S., Oliveira, A.S.F., Lang, E.J., Surawatanawong, P., Lee, V.S., Rungrotmongkol, T. and Fey, N., (2020). Resistance to the “last resort” antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes. Chemical Communications, 56(50), pp.6874-6877.

Abdullah, A.A., Lee, Y.K., Chin, S.P., Lim, S.K., Lee, V.S., Othman, R., Othman, S., Rahman, N.A., Yusof, R. and Heh, C.H., (2020). Discovery of dengue virus inhibitors. Current Medicinal Chemistry, 27(30), pp.4945-5036.

Nutho, B., Pengthaisong, S., Tankrathok, A., Lee, V.S., Ketudat Cairns, J.R., Rungrotmongkol, T. and Hannongbua, S., (2020). Structural basis of specific glucoimidazole and mannoimidazole binding by Os3BGlu7. Biomolecules, 10(6), p.907.

Suwanhom, P., Nualnoi, T., Khongkow, P., Sanghiran Lee, V., & Lomlim, L. (2020). Synthesis and evaluation of chromone-2-carboxamido-alkylamines as potent acetylcholinesterase inhibitors. Medicinal Chemistry Research, 29, 564-574.

Mahalapbutr, P., Lee, V. S., & Rungrotmongkol, T. (2020). Binding hotspot and activation mechanism of maltitol and lactitol toward the human sweet taste receptor. Journal of Agricultural and Food Chemistry, 68(30), 7974-7983.

Mahendra, C.K., Tan, L.T.H., Pusparajah, P., Htar, T.T., Chuah, L.H., Lee, V.S., Low, L.E., Tang, S.Y., Chan, K.G. and Goh, B.H., (2020). Detrimental effects of UVB on retinal pigment epithelial cells and its role in age-related macular degeneration. Oxidative medicine and cellular longevity

Gautam, V., Chong, W. L., Chin, S. P., Zain, S. M., Rahman, N. A., Vao-soongnern, V., & Lee, V. S. (2019). Loop dynamics behind the affinity of DARPins towards ERK2: Molecular dynamics simulations (MDs) and elastic network model (ENM). Journal of Molecular Liquids, 274, 612-620.

Isa, D. M., Chin, S. P., Chong, W. L., Zain, S. M., Rahman, N. A., & Lee, V. S. (2019). Dynamics and binding interactions of peptide inhibitors of dengue virus entry. Journal of Biological Physics, 45, 63-76.

Karim, H. A. A., Rungrotmongkol, T., Zain, S. M., Abd Rahman, N., Tayapiwattana, C., & Lee, V. (2019). Designed antiviral ankyrin–A computational approach to combat HIV-1 via intracellular pathway by targeting the viral capsid of HIV-1. Journal of Molecular Liquids, 277, 63-69.

Kara, J., Suwanhom, P., Wattanapiromsakul, C., Nualnoi, T., Puripattanavong, J., Khongkow, P., Lee, V.S., Gaurav, A. and Lomlim, L., (2019). Synthesis of 2‐(2‐oxo‐2H‐chromen‐4‐yl) acetamides as potent acetylcholinesterase inhibitors and molecular insights into binding interactions. Archiv der Pharmazie, 352(7), p.1800310.

Tee, H.K., Tan, C.W., Yogarajah, T., Lee, M.H.P., Chai, H.J., Hanapi, N.A., Yusof, S.R., Ong, K.C., Lee, V.S., Sam, I.C. and Chan, Y.F., (2019). Electrostatic interactions at the five-fold axis alter heparin-binding phenotype and drive enterovirus A71 virulence in mice. PLoS Pathogens, 15(11), p.e1007863.

Computational Materials Design

Khor, S. H., Tan, R. S. H., Kerk, C. Y., Lee, M. L. Y., Lee, V. S., & Phang, S. W. (2024). Sensor performance and computational study of polyaniline film in ethylenediamine detection. Polymer Engineering & Science, 64(1), 296-306.

Ong, C. L., Lai, Y. C., Heidelberg, T., Tang, W. K., Lee, V. S., Khaligh, N. G., & Juan, J. C. (2023). Highly effective ashless and non-corrosive dimercaptobenzothiadiazole as multifunctional lubricant additives in naphthenic base oil. RSC Advances, 13(44), 30733-30742.

Shalauddin, M., Akhter, S., Basirun, W. J., Lee, V. S., Ahmed, S. R., Rajabzadeh, A. R., & Srinivasan, S. (2023). Bimetallic metal organic framework anchored multi-layer black phosphorous nanosheets with enhanced electrochemical activity for paracetamol detection. Electrochimica Acta, 454, 142423.

Chanajaree, R., Sriuttha, M., Lee, V.S. and Wittayanarakul, K., (2021). Thermodynamics and kinetics of cationic/anionic dyes adsorption on cross-linked chitosan. Journal of Molecular Liquids, 322, p.114507.

Chan, W. C., Saad, H. M., Sim, K. S., Lee, V. S., Ang, C. W., Yeong, K. Y., & Tan, K. W. (2021). A rhodamine based chemosensor for solvent dependent chromogenic sensing of cobalt (II) and copper (II) ions with good selectivity and sensitivity: Synthesis, filter paper test strip, DFT calculations and cytotoxicity. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 262, 120099.

Somboon, T., Mahalapbutr, P., Sanachai, K., Maitarad, P., Lee, V. S., Hannongbua, S., & Rungrotmongkol, T. (2021). Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease. Journal of Molecular Liquids, 322, 114999.

Keyen, U., Nimmanpipug, P., & Lee, V. S. (2020). Crystal structures and pressure-induced phase transformations of LiAlH4: A first-principles study. AIP Advances, 10(2).

Woon, K.L., Wong, W.S., Chanlek, N., Nakajima, H., Tunmee, S., Lee, V.S., Ariffin, A. and Songsiriritthigul, P., (2020). Work function modification of PEDOT: PSS by mixing with barium acetylacetonate. RSC Advances, 10(30), pp.17673-17680.

Nimmanpipug, P., Lee, V. S., Kruanopparatana, P., & Yu, L. D. (2020). Geant4-DNA simulation of radiation effects in DNA on strand breaks from ultra-low-energy particles. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 475, 77-83.

Woon, K.L., Wong, W.S., Chanlek, N., Nakajima, H., Tunmee, S., Songsiriritthigul, C., Lee, V.S. and Songsiriritthigul, P., 2019. Conformational distortion in solution processable PVK: TcTa blends and the effect on extra warm white organic phosphorescent light emitting diodes. Organic Electronics, 74, pp.1-6.

Chiangraeng, N., Lee, V. S., & Nimmanpipug, P. (2019). Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer. Polymers, 11(6), 1008.

Seki, Y., Matsunaga, K., Ke, Y., Takebayashi, T., Ninoyu, M., Kakugawa, K., Lee, V.S. and Takahara, S., (2019). Photo-induced Aggregation of Single-walled Carbon Nanotubes from Dispersion by Using a Photochromic Dispersant. Journal of Photopolymer Science and Technology, 32(2), pp.271-278.

Chiangraeng, N., Lee, V. S., & Nimmanpipug, P. (2018). Phase separation dynamics and morphologies prediction of PEO-b-PMMA copolymer by atomistic and mesoscopic simulations. Journal of Metals, Materials and Minerals, 28(2).