References
- J.H. Cummings, A.M. Stephen, Carbohydrate terminology and classification, European Journal of Clinical Nutrition 61 (2007) S5-S18. DOI: 10.1038/SJ.EJCN.1602936
- J. Agirre, G.J. Davies, K.S. Wilson, K.D. Cowtan, Carbohydrate structure: the rocky road to automation, Current Opinion in Structural Biology 44 (2017) 39-47. DOI: 10.1016/j.sbi.2016.11.011
- L. Su, Y. Feng, K. Wei, X. Xu, R. Liu, G. Chen, Carbohydrate-Based Macromolecular Biomaterials, Chemical Reviews 121 (2021) 10950-11029. DOI: 10.1021/ACS.CHEMREV.0C01338
- 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
- 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, 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, 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. https://scialert.net/abstract/?doi=ijbc.2009.42.48
- P. Weller, Carbohydrates: Structure, function, and importance in human health, Journal of Nutrition & Food Sciences 14 (2024) 100050. DOI: 10.35248/2155-9600.24.14.50
- M.T. Arshad, S. Maqsood, R. Altalhi, G. Shamlan, I.A.M. Ahmed, A. Ikram, M.A. Abdullahi, Role of dietary carbohydrates in cognitive function: A review, Food Science & Nutrition 13 (2025) 70516. DOI: 10.1002/FSN3.70516
- J.P.B. Lopes, L. Silva, D.S. Lüdtke, An overview on the synthesis of carbohydrate-based molecules with biological activity related to neurodegenerative diseases, RSC Medicinal Chemistry 12 (2021) 2001-2015. DOI: 10.1039/D1MD00217A
- A. Goi, T. Bruzzese, A.F. Notarianni, M. Riva, A. Ronchini, Synthesis and pharmacological properties of 3-O-derivatives of 1,2,5,6-di-O-isopropylidene-alpha-D-glucofuranose, Arzneimittel-Forschung 29 (1979) 986. DOI: 10.1002/CHIN.197944341
- 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
- A. Ali, Development of antidiabetic drugs from benzamide derivatives as glucokinase activator: A computational approach, Saudi Journal of Biological Sciences 29 (2022) 3313-3325. DOI: 10.1016/J.SJBS.2022.01.058
- M.R. Hossain, S.M.A. Kawsar, TD-DFT, Vibrational spectra, molecular docking, ADMET, and PASS assessment as potential inhibitors of SARS-CoV-2 alpha and beta variants of uridine derivatives, Physical Chemistry Research 13 (2025) 643-668. DOI: 10.22036/pcr.2025.513955.2661
- 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
- M.F. Labib, S. Saha, S.M.A. Kawsar, Quantum computational, molecular docking, dynamics, PASS, and ADMET analyses of methyl α-D-glucopyranoside derivatives, Physical Chemistry Research 13 (2025) 381-400. DOI: 10.22036/PCR.2025.491267.2601
- 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
- 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: 10.35812/CelluloseChemTechnol.2021.55.44
- A.K.M.S. Kabir, S.M.A. Kawsar, M.M.R. Bhuiyan, Md. S. Rahman, M.E. Chowdhury, Antimicrobial screening of some derivatives of methyl α-D-glucopyranoside, Biological Sciences – PJSIR 52 (2009) 138-142. https://www.biostaging.pjsir.org/index.php/biological-sciences/article/view/536
- D. Haddad, V.S. Dsouza, F. Al-Mulla, A. Al Madhoun, New-generation glucokinase activators: Potential game-changers in type 2 diabetes treatment, International Journal of Molecular Sciences 25 (2024) 572. DOI: 10.3390/IJMS25010571
- M.Z. Banday, A.S. Sameer, S. Nissar, Pathophysiology of diabetes: An overview, Avicenna Journal of Medicine 10 (2020) 174-188. DOI: 10.4103/AJM.AJM5320
- Y. Ren, L. Li, L. Wan, Y. Huang, S. Cao, Glucokinase as an emerging anti-diabetes target and recent progress in the development of its agonists, Journal of Enzyme Inhibition and Medicinal Chemistry 37 (2022) 606-615. DOI: 10.1080/14756366.2021.2025362
- Y. Abu Aqel, A. Alnesf, I.I. Aigha, Z. Islam, P.R. Kolatkar, A. Teo, E.M. Abdelalim, Glucokinase (GCK) in diabetes: from molecular mechanisms to disease pathogenesis, Cellular and Molecular Biology Letters 29 (2024) 120. DOI: 10.1186/S11658-024-00640-3
- K. Kamata, M. Mitsuya, T. Nishimura, J.I. Eiki, Y. Nagata, Structural basis for allosteric regulation of themonomeric allosteric enzyme human glucokinase, Structure 12 (2004) 429–438. DOI: 10.1016/J.STR.2004.02.005
- S. Celik, DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine, Journal of Molecular Structure 1277 (2023) 134895. DOI: 10.1016/j.molstruc.2022.134895
- V.H. Rezvan, Advanced Journal of Chemistry-Section A Molecular Structure, Molecular Structure, Optical Properties and Frontier Molecular Orbitals for Some of the 4-Substituted Cinnolines: Ab initio Calculations, Advanced Journal of Chemistry-Section A 5 (2022) 10-21. DOI: 10.22034/AJCA.2021.296241.1273
- V.B. Sulimov, D.C. Kutov, A.V. Sulimov, Advances in docking, Current Medicinal Chemistry 26 (2019) 7555-7580. DOI: 10.2174/0929867325666180904115000
- Z. Feng, N. Verdiguel, L. Chen, L.D. Costanzo, D.S. Goodsell, J.D. Westbrook, S.K. Burley, C. Zardecki, Impact of the protein data bank across scientific disciplines, Data Science Journal 19 (2020) 25 1-14. DOI: 10.5334/DSJ-2020-025
- C.M.P. Rao, K. Silakabattini, N. Narapusetty, V.J.P. Marabathuni, K. Thejomoorthy, T.Y.S. Rajeswari, Insights from the molecular docking and simulation analysis of P38 MAPK phytochemical inhibitor complexes, Bioinformation 19 (2023) 323-330. DOI: 10.6026/97320630019323
- Y. Gu, Z. Yu, Y. Wang, L. Chen, C. Lou, C. Yang, W. Li, G. Liu, Y. Tang, admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties, Nucleic Acids Research 52 (2024) 432-438. DOI: 10.1093/NAR/GKAE298
- D.A. Filimonov, A. Lagunin, T. Gloriozova, A.V. Rudik, Prediction of the biological activity spectra of organic compounds using the pass online web resource, Biomedical Chemistry: Research and Methods 50 (2014) 444-457. DOI:/10.1007/S10593-014-1496-1/METRICS
- R. Gandhimathi, S. Dheivamalar, R. Dhanasekaran, Geometry optimization, HOMO and LUMO energy, molecular electrostatic potential, NMR, FT-IR and FT-Raman analyzes on 4-nitrophenol, The European Physical Journal Applied Physics 69 (2015) 10202. DOI: 10.1051/EPJAP/2014140426
- K.S. Kumar, N. Haridharan, S. Ranjith, A. Nataraj, Studies on the DFT calculations and molecular docking of versatile molecular sensor 1-(6-aminopyridin-2-yl) -3-(4-nitrophenyl) urea, Chemical Physics Impact 6 (2023) 100139. DOI: 10.1016/J.CHPHI.2022.100139
- D.D.Y. Setsoafia, K.S. Ram, H. Mehdizadeh-Rad, D. Ompong, V. Murthy, J. Singh, DFT and TDDFT calculations of orbital energies and photovoltaic properties of small molecule donor and acceptor materials used in organic solar cells, Journal of Renewable Materials 10 (2022) 2553-2567. DOI: 10.32604/JRM.2022.020967
- S.M.A. Kawsar, H.A. Ara, S.A. Uddin, M.K. Hossain, S.A. Chowdhury, A.F.M. Sanaullah, M.A. Manchur, I. Hasan, Y. Ogawa, Y. Fujii, Y. Koide, Y. Ozeki, Chemically modified uridine molecules incorporating acyl residues to enhance antibacterial and cytotoxic activities, International Journal of Organic Chemistry 5 (2015) 232-245. DOI: 10.4236/IJOC.2015.54023
- M.Z. Rana, M.R. Munshi, M.Al Masud, M.S. Zahan, Structural, electronic, optical and thermodynamic properties of AlAuO2 and AlAu094Fe006O2 compounds scrutinized by density functional theory (DFT), Heliyon 9 (2023) 21405. DOI: 10.1016/j.heliyon.2023.e21405
- R. Tabassum, S.M.A. Kawsar, A. Alam, S. Saha, A. Hosen, I. Hasan, Prinsa, M. Chalkha, Synthesis, spectral characterization, biological, FMO, MEP, molecular docking, and molecular dynamics simulation studies of cytidine derivatives as antimicrobial and anticancer agents, Chemical Physics Impact 9 (2024) 100724. DOI: 10.1016/j.chphi.2024.100724
- S.L. Dhonnar, N.V. Sadgir, V.A. Adole, B.S. Jagdale, Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO investigation of 2-(4-fluorophenyl)-5-phenyl-1, 3,4-oxadiazole using DFT theory calculations, Advanced Journal of Chemistry Section A 4 (2021) 220-230. DOI: 10.22034/AJCA.2021.283003.1254
- J.I. Aihara, Reduced HOMO−LUMO gap as an index of kinetic stability for polycyclic aromatic hydrocarbons, Journal of Physical Chemistry A 103 (1999) 7487-7495. DOI: 10.1021/JP990092I
- D. Villemin, T. Abbaz, A. Bendjeddou, Molecular structure, HOMO, LUMO, MEP, natural bond orbital analysis of benzo and anthraquinodimethane derivatives, Pharmaceutical and Biological Evaluations 5 (2018) 27. DOI: 10.26510/2394-0859.PBE.2018.04
- S.S. Pathade B.S. Jagdale, Synthesis and DFT-based quantum chemical studies of 2-(3-bromophenyl)-4-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepine, Journal of Advanced Scientific Research 11 (2020) 87-94. https://www.sciensage.info/index.php/JASR/article/view/829
- P. Geerlings, From Density Functional Theory to Conceptual Density Functional Theory and Biosystems, Pharmaceuticals 15 (2022) 1112. DOI: 10.3390/PH15091112
- R.G. Pearson, Absolute electronegativity and hardness correlated with molecular orbital theory, Proceedings of the National Academy of Sciences 83 (1986) 8440-8441. DOI: 10.1073/PNAS.83.22.8440
- H. Lafridi, F.A. Almalki, T. 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
- M. Sheikhi, E. Balali, H. Lari, Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study, Journal of Physical & Theoretical Chemistry 13 (2016) 155-169.
- A. Ramazani, M. Sheikhi, H. Ahankar, M. Rouhani, S.W. Jon, K. Slepokura, T. Lis, Crystal Structure, Spectroscopic and DFT Studies on E and Z Isomers of Ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)-3-phenyl-2-propenoate, Journal of Chemical Crystallography 47 (2017) 198-207. DOI: 10.1007/S10870-017-0697-8/METRICS
- L. Li, C. Wu, Z. Wang, L. Zhao, Z. Li, C. Sun, T. Sun, Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of lornithine–l-aspartate, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 (2015) 338-346. DOI: 10.1016/J.SAA.2014.08.153
- N. Issaoui, H. Ghalla, S. Muthu, H.T. Flakus, B. Oujia, Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 (2015) 1227-1242. DOI: 10.1016/J.SAA.2014.10.008
- P.C. Agu, C.A. Afiukwa, O.U. Orji, E.M. Ezeh, I.H. Ofoke, C.O. Ogbu, E.I. Ugwuja, P.M. Aja, Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management, Scientific Reports 13 (2023) 1-18. DOI: 10.1038/S41598-023-40160-2;SUBJMETA
- M. Chaudhary, K. Tyagi, A Review on Molecular Docking and its Application, International Journal of Advanced Research 12 (2024) 1141-1153. DOI: 10.21474/IJAR01/18505
- 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, T.B. Hadda, H. Laaroussi, S. Naimi, S.M.A. Kawsar, Synthesis, antimicrobial, SAR, PASS, molecular docking, molecular dynamics and pharmacokinetics studies of 5′-O-uridine derivatives bearing acyl moieties: POM study and identification of the pharmacophore sites, Nucleosides Nucleotides Nucleic Acids 41 (2022) 1036-1083. DOI: 10.1080/15257770.2022.2096898
- H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H. Weissig, I.N. Shindyalov, P.E. Bourne, The Protein Data Bank, Nucleic Acids Research 28 (2000) 235-242. DOI: 10.1093/NAR/28.1.235
- [S.M.A. Kawsar, F.A. Almalki, T.B. Hadd, H. Laaroussi, 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 dynamic simulations analyses, Molecular Simulation 49 (2023) 60-75. DOI: 10.1080/08927022.2022.2123948
- J. Perlstein, The Weak Hydrogen Bond in Structural Chemistry and Biology, Journal of the American Chemical Society 123 (2000) 191-192. DOI: 10.1021/JA0047368
- 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
- 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 (2024) 202304774. DOI: 10.1002/SLCT.202304774
- S. Saha, V. Gupta, M.A. Hossain, Prinsa, J. Ferdous, K.B. Lokhande, V. Jakhmola, S.M.A. Kawsar, Computational Investigation of the Unveils NSD2 Inhibition Potential of Berberis vulgaris, Sambucus nigra, and Morus alba through Virtual Screening, Molecular Docking, MD Simulation, and DFT Analyses, Karbala International Journal of Modern Science 11 (2025), 129–143. DOI: 10.33640/2405-609X.3391
- U. Norinder, C.A.S. Bergström, Prediction of ADMET Properties, ChemMedChem 1 (2006) 920-937. DOI: 10.1002/CMDC.200600155
- D.A. Filimonov, D. Druzhilovskiy, A. Lagunin, T. Gloriozova, A. Rudik, A. Dmitriev, P. Pogodin, V. Poroikov, Computer-aided Prediction of Biological Activity Spectra for Chemical Compounds: Opportunities and Limitations, Biomedical Chemistry: Research and Methods 1 (2018) 4. DOI: 10.18097/BMCRM00004
- D.S. Druzhilovskiy, A.V. Rudik, D.A. Filimonov, Computational platform Way2Drug: from the prediction of biological activity to drug repurposing, Russian Chemical Bulletin 66 (2017) 1832-1841. DOI: 10.1007/S11172-017-1954-X/METRICS