Molecular Docking, DFT, ADMET, and PASS-based Evaluations of Methyl β-DGalactopyranoside Derivatives as Yellow Fever Virus Inhibitors
References
- K. Olden, R.M. Pratt, K.M. Yamada, Role of carbohydrate in biological function of the adhesive glycoprotein fibronectin, Proceedings of the National Academy of Sciences of the United States of America 76 (1979) 3343-3347. DOI: 10.1073/PNAS.76.7.3343.
- G.A. Widmalm, Perspective on the primary and three-dimensional structures of carbohydrates, Carbohydrate Research 378 (2013) 123-132. DOI: 10.1016/J.CARRES.2013.02.005
- M. López de la Paz, G. Ellis, M. Pérez, J. Perkins, J. Jiménez-Barbero, C. Vicent, Carbohydrate hydrogen-bonding cooperativity: intramolecular hydrogen bonds and their cooperative effect on intermolecular processes binding to a hydrogen-bond acceptor molecule, European Journal of Organic Chemistry 2002 (2002) 840-855. DOI: 10.1002/1099-0690(200203)2002:5<;840:AIDEJOC840>3.0.CO;2-I
- S.J. Williams, G.J. Davies, Protein-carbohydrate interactions: learning lessons from nature, Trends in Biotechnology 19 (2001) 356-362. DOI: 10.1016/S0167-7799(01)01699-7
- S.M.A. Kawsar, G. Mostafa, E. Huq, N. Nahar, Y. Ozeki, Chemical constituents and hemolytic activity of Macrotyloma uniflorum L., International Journal of Biological Chemistry 3 (2009) 42-48. DOI: 10.5555/20093107877
- D.N. Olennikov, L.M. Tankhaeva, G.G. Nikolaeva, A.V. Tsyrenzhapov, S.M. Nikolaev, G.V. Chekhirova, Biologically active substances from Cacalia hastata leaves. 1. Carbohydrates from leaves and their hypoglycemic activity, Chemical and Natural Compounds 40 (2004) 1-5. DOI: 10.1023/B:CONC.0000025454.35355.DB
- G. Stefanetti, F. Borriello, B. Richichi, I. Zanoni, L. Lay, Immunobiology of carbohydrates: implications for novel vaccine and adjuvant design against infectious diseases, Frontiers in Cellular and Infection Microbiology 11 (2022) 808005. DOI: 10.3389/FCIMB.2021.808005
- S.M.A. Kawsar, R. Matsumoto, Y. Fujii, Y. Yasumitsu, C. Dohgasaki, M. Hosono, K. Nitta, J. Hamako, T. Matsui, K. Noriaki, Y. Ozeki, Purification and biochemical characterization of a D-galactose binding lectin from Japanese sea hare (Aplysia kurodai) eggs, Biochemistry 74 (2009) 709-716. DOI: 10.1134/S0006297909070025
- S.M.A. Kawsar, R. Matsumoto, Y. Fujii, H. Matsuoka, N. Masuda, C. Iwahara, H. Yasumitsu, R.A. Kanaly, S. Sugawara, M. Hosono, K. Nitta, N. Ishizaki, C. Dogasaki, J. Hamako, T. Matsui, Y. Ozeki, Cytotoxicity and glycan-binding profile of α-D-galactose-binding lectin from the eggs of a Japanese sea hare (Aplysia kurodai), The Protein Journal, 30 (2011) 509-519. DOI: 10.1007/s10930-011-9356-7
- S.M.A. Kawsar, T. Tomoharu, K. Ken-ichi, Y. Fujii, R. Matsumoto, H. Yasumitsu, Y. Ozeki, Glycan-binding profile of a D-galactose binding lectin from the annelid, Perinereis nuntia ver. Vallata, Comparative Biochemistry and Physiology Part B: Biochemistry and Molecular Biology 152B (2009) 382-389. DOI: 10.1016/j.cbpb.2009.01.009
- S.M.A. Kawsar, E. Huq, N. Nahar, Cytotoxicity assessment of the aerial parts of Macrotyloma uniflorum Linn, International Journal of Pharmacology 4 (2008) 297-300. DOI: 10.3923/ijp.2008.297.300
- S.M.A. Kawsar, M.O. Faruk, M.S. Rahman, Y. Fujii, Y. Ozeki, Regioselective synthesis, characterization and antimicrobial activities of some new monosaccharide derivatives, Scientia Pharmaceutica 82 (2014) 1-20. DOI: 10.3797/scipharm.1308-03
- M. Arifuzzaman, M.M. Islam, M.M. Rahman, M.A. Rahman, S.M.A. Kawsar, An efficient approach to the synthesis of thymidine derivatives containing various acyl groups: Characterization and antibacterial activities, Acta Pharmaceutica Sciencia 56 (2018) 7–22. DOI: 10.23893/1307-2080.APS.05622
- M.G. Oyono, S. Kenmoe, N.N. Abanda, G.R. Takuissu, J.T. Ebogo-Belobo, R. Kenfack-Momo, C. Kengne-Nde, D.S. Mbaga, S. Tchatchouang, J. Kenfack-Zanguim, Epidemiology of yellow fever virus in humans, arthropods, and nonhuman primates in sub-Saharan Africa: a systematic review and meta-analysis, PLoS Neglected Tropical Diseases 16 (2022) e0010610. DOI: 10.1371/JOURNAL.PNTD.0010610
- J.D. Norrie, Remdesivir for COVID-19: challenges of underpowered studies, The Lancet 395 (10236) (2020) 1525-1527. DOI: 10.1016/S0140-6736(20)31023-0
- S.M.A. Kawsar, M.A. Hossain, S. Saha, E.M. Abdallah, A.R. Bhat, S. Ahmed, J. Jamalis, Y. Ozeki, Nucleoside-based drug target with general antimicrobial screening and specific computational studies against SARS-CoV-2 main protease, ChemistrySelect 9 (15) (2024) e202304774. DOI: 10.1002/SLCT.202304774
- M. Islam, A. Zzaman, M. Rahman, M.A. Rahman, S. Mohammad, S.M.A. Kawsar, Novel methyl 4,6-O-benzylidene-α-D-glucopyranoside derivatives: Synthesis, structural characterization and evaluation of antibacterial activities, Hacettepe Journal of Biology and Chemistry 47 (2019) 153-164. DOI: 10.15671/HJBC.622038
- N. Akter, L. Bourougaa, M. Ouassaf, R.C. Bhowmic, K.M. Uddin, A.R. Bhat, S. Ahmed, S.M.A. Kawsar, Molecular docking, ADME-Tox, DFT and molecular dynamics simulation of butyroyl glucopyranoside derivatives against DNA gyrase inhibitors as antimicrobial agents, Journal of Molecular Structure 1307 (2024) 137930. DOI: 10.1016/J.MOLSTRUC.2024.137930
- S.M.A. Kawsar, F.A. Almalki, T.B. Ben Hadda, H.L.M.A.R. Khan, M.A. Hosen, S. Mahmud, A. Aounti, N.M.P. Maideen, F. Heidarizadeh, S.S.M. Soliman, Potential antifungal activity of novel carbohydrate derivatives validated by POM, molecular docking and molecular dynamics simulations analyses, Molecular Simulation 49 (2023) 60-75. DOI: 10.1080/08927022.2022.2123948
- E. Gianchecchi, V. Cianchi, A. Torelli, E. Montomoli, Yellow fever: origin, epidemiology, preventive strategies and future prospects, Vaccines 10 (2022) 372. DOI: 10.3390/VACCINES10030372
- F. Ahmmed, A.U. Islam, Y.E. Mukhrish, Y.E. Bakri, S. Ahmad, Y. Ozeki, S.M.A. Kawsar, Efficient antibacterial/antifungal activities: synthesis, molecular docking, molecular dynamics, pharmacokinetic and binding free energy of galactopyranoside derivatives, Molecules 28 (2023) 219. DOI: 10.3390/MOLECULES28010219
- H. Lafridi, F.A. Almalki, T.B. Ben Hadda, M. Berredjem, S.M.A. Kawsar, A.M. Alqahtani, E.R. Esharkawy, B. Lakhrissi, H. Zgou, In silico evaluation of molecular interactions between macrocyclic inhibitors with the HCV NS3 protease: docking and identification of antiviral pharmacophore site, Journal of Biomolecular Structure and Dynamics 41 (2023) 2260-2273. DOI: 10.1080/07391102.2022.2029571
- F. Yasmin, M.R. Amin, M.A. Hosen, M.Z.H. Bulbul, S. Dey, S.M.A. Kawsar, Monossacharide derivatives; synthesis, antimicrobial, PASS, antiviral and molecular docking studies against SARS-CoV-2 Mpro inhibitors, Cellulose Chemistry and Technology 55 (2021) 477-499. DOI: 0.35812/CelluloseChemTechnol.2021.55.44
- O.V. Cabral, C.A. Téllez Soto, T. Giannerini, J. Felcman, Fourier transform infrared spectrum of aspartate hydroxo-aqua nickel(II) complex and DFT-B3LYP structural and vibrational calculations, Spectrochimica Acta Part A 61 (2005) 337-345. DOI: 10.1016/J.SAA.2004.02.037
- G. Mustafa, I. Shafiq, Q.U.A. Shaikh, A. Mustafa, R. Zahid, F. Rasool, M.A. Asghar, R. Baby, S.M. Alshehri, M. Haroon, Quantum chemical exploration of A-π1-D1-π2-D2-type compounds for chemical reactivity, optoelectronic and third-order nonlinear properties, ACS Omega 8 (2023) 22673-22683. DOI: 10.1021/ACSOMEGA.3C01472
- K. Elokely, R.J. Doerksen, Docking challenge: protein sampling and molecular docking performance, Journal of Chemical Information and Modeling 53 (2013) 1934-1945. DOI: 10.1021/CI400040D
- N.S. Munia, M.A. Hosen, K.M.A. Azzam, M. Al-Ghorbani, M. Baashen, M.K. Hossain, F. Ali, S. Mahmud, M.S.S. Shimu, F.A. Almalki, Synthesis, antimicrobial, SAR, PASS, molecular docking, molecular dynamics and pharmacokinetics studies of 5′-O-uridine derivatives bearing acyl moieties: POM, Nucleosides, Nucleotides and Nucleic Acids 41 (2022) 1036-1083. DOI: 10.1080/15257770.2022.2096898
- S. Dallakyan, A.J. Olson, Small-molecule library screening by docking with PyRx, Chemical Biology: Methods and Protocols 1263 (2015) 243-250. DOI: 10.1007/978-1-4939-2269-7_19
- H. Yang, C. Lou, L. Sun, J. Li, Y. Cai, Z. Wang, W. Li, G. Liu, Y. Tang, AdmetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties, Bioinformatics 35 (2019) 1067-1069. DOI: 10.1093/BIOINFORMATICS/BTY707
- N.S. Munia, M.M. Alanazi, Y. El Bakri, A.S. Alanazi, Y.E. Mukhrish, I. Hasan, S.M.A. Kawsar, Uridine derivatives: synthesis, biological evaluation, and in silico studies as antimicrobial and anticancer agents, Medicina 59 (2023) 1107. DOI: 10.3390/MEDICINA59061107
- A.F. Habibyar, N. Sharma, N. Khurana, PASS assisted prediction and pharmacological evaluation of hesperidin against scopolamine induced amnesia in mice, European Journal of Pharmacology 789 (2016) 385-394. DOI: 10.1016/J.EJPHAR.2016.07.013
- D.A. Filimonov, A.A. Lagunin, T.A. Gloriozova, A.V. Rudik, D.S. Druzhilovskii, P.V. Pogodin, V.V. Poroikov, Prediction of the biological activity spectra of organic compounds using the PASS online web resource, Chemistry of Heterocyclic Compounds 50 (2014) 444-457. DOI: 10.1007/S10593-014-1496-1
- P. Bhowmik, H.M. Baezid, I.I. Arabi, Assessment of antidiabetic activity of three phenylspirodrimanes from fungus Stachybotrys chartarum MUT 3308 by ADME, QSAR, molecular docking and molecular dynamics simulation studies against protein tyrosine phosphatase 1B, Journal of Biomolecular Structure and Dynamics 42 (2023) 10210-10224. DOI: 10.1080/07391102.2023.2256410
- S.M.A. Kawsar, M.A. Hosen. An optimization and pharmacokinetic studies of some thymidine derivatives, Turkish Computational and Theoretical Chemistry, 4 (2020), 59-66. DOI: 10.33435/tcandtc.718807
- H. Kang, S.G. Lee, Scalable analysis of dipole moment fluctuations for characterizing intermolecular interactions and structural stability, Journal of Chemical Information and Modeling 64 (2024) 4518-4529. DOI: 10.1021/ACS.JCIM.4C00597
- P. Politzer, J.S. Murray, Molecular electrostatic potentials and chemical reactivity, Reviews in Computational Chemistry 2 (1991) 273-312. DOI: 10.1002/9780470125793.CH7
- S. Ahmed, A.R. Bhat, A.K. Rahiman, R.S. Dongre, A.H. Hasan, V. Niranjan, C. Lavanya, S.A. Sheikh, J. Jamalis, M. Berredjem, S.M.A. Kawsar, Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites, Journal of Biomolecular Structure & Dynamics 42 (2024) 10635–10651. DOI: 10.1080/07391102.2023.2258404
- S. Singh, Q.B. Baker, D.B. Singh, Molecular docking and molecular dynamics simulation, in “Bioinformatics. Methods and Applications”, pp. 291-304, Academic Press 2021. DOI: 10.1016/B978-0-323-89775-4.00014-6
- I.I. Arabi, S.M.A. Kawsar, In silico investigations of some carbohydrate derivatives: pass prediction, ADMET, QSAR and molecular docking studies against Pseudomonas aeruginosa, Philippine Journal of Science, 152 (2023) 1397-1412.
- Y. Gu, Z. Yu, Y. Wang, L. Chen, C. Lou, C. Yang, W. Li, G. Liu, Y. Tang, AdmetSAR 3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties, Nucleic Acids Research 52 (2024) W432-W438. DOI: 10.1093/NAR/GKAE298
- S.M.A. Kawsar, N.S. Munia, S. Saha, Y. Ozeki, In silico pharmacokinetics, molecular docking and molecular dynamics simulation studies of nucleoside analogs for drug discovery: a mini review, Mini-Reviews in Medicinal Chemistry 24 (2023) 1070-1088. DOI: 10.2174/0113895575258033231024073521
- P.J. Stansfeld, M.J. Sutcliffe, J.S. Mitcheson, Molecular mechanisms for drug interactions with HERG that cause long QT syndrome, Expert Opinion on Drug Metabolism and Toxicology 2 (2006) 81-94. DOI: 10.1517/17425255.2.1.81
- J. Ferdous, F.A. Qais, F. Ali, D. Palit, I. Hasan, S.M.A. Kawsar, FTIR, 1H-/13C-NMR spectral characterization, antimicrobial, anticancer, antioxidant, anti-inflammatory, PASS, SAR, and in silico properties of methyl α-D-glucopyranoside derivatives, Chemical Physics Impact 9 (2024) 100753. DOI: 10.1016/j.chphi.2024.100753
- M. Chalkha, K. Chebbac, H. Nour, A. Nakkabi, A.E. Moussaoui, B. Tüzün, M. Bourhia, S. Chtita, M. Bakhouch, H. Laaroussi, S.M.A. Kawsar, T.B. Hadda, G.A. Houari, M. Augustyniak, M.A.M. Aboul-Soud, M.E. Yazidi, In vitro and in silico evaluation of the antimicrobial and antioxidant activities of spiropyrazoline oxindole congeners, Arabian Journal of Chemistry 17 (2024) 105465. DOI: 10.1016/j.arabjc.2023.105465
- A. Lagunin, A. Stepanchikova, D. Filimonov, V. Poroikov, PASS: prediction of activity spectra for biologically active substances, Bioinformatics 16 (2000) 747-748. DOI: 10.1093/BIOINFORMATICS/16.8.747
- T.A. Gloriozova, D.A. Filimonov, A.A. Lagunin, V.V. Poroikov, Computer-aided prediction of activity spectrum for substance (PASS) system evaluated on a set of new biologically active compounds, Pharmaceutical Chemistry Journal 32 (1998) 658–664. DOI: 10.1007/BF02641319
Language: English
Page range: 38 - 51
Submitted on: Jan 22, 2026
Accepted on: May 14, 2026
Published on: May 25, 2026
Published by: Ovidius University of Constanta
In partnership with: Paradigm Publishing Services
Publication frequency: 2 issues per year
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© 2026 Kazi Jawad Hossain, Nazia Islam, Sarkar M.A. Kawsar, published by Ovidius University of Constanta
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