Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents

References

• Collin, G.; Höke, H.; Greim, H. Naphthalene, Hydronaphthalenes. In Ullmann’s Encyclopedia of Industrial Chemistry; Elvers, B., Hawklins, S., Schulz, G., Eds; Wiley-VCH: Weinheim, Germany, 2003, 5500–6000. DOI: 10.1002/14356007.a17_001.pub2.
   Google Scholar
• Booth, G. Ullmann’s Encyclopedia of Industrial Chemistry; Wiley-VCH, Germany, 2005. DOI: 10.1016/j.saa.2011.04.003.
   Google Scholar
• Supuran, C. T.; Casini, A.; Scozzafava, A. Protease Inhibitors of the Sulfonamide Type: Anticancer, Antiinflammatory, and Antiviral Agents. Medicinal Research Reviews 2003, 23(5), 535–558. DOI: 10.1002/med.10047.
   PubMed Web of Science ®Google Scholar
• Seydel, J. K. Sulfonamides, Structure-activity Relationship, and Mode of Action. Journal of Pharmaceutical Sciences 1968, 57(9), 1455–1478. DOI: 10.1002/jps.2600570902.
   PubMed Web of Science ®Google Scholar
• Henry, R. J. The Mode of Action of Sulfonamides. Bacteriological Reviews 1943, 7(4), 175–262. DOI: 10.1128/br.7.4.175-262.1943.
   PubMedGoogle Scholar
• Patra, A. Evaluation of Antimicrobial Activity of Sulfonamide Derivatives. Chemicalland21.com 2014.
   Google Scholar
• Lackie, J. A Dictionary of Biomedicine; Oxford University Press, Cumbria, 2010.
   Google Scholar
• Markowicz-Piasecka, M.; Huttunen, K. M.; Mateusiak, L.; Mikiciuk-Olasik, E.; Sikora, J. Is Metformin a Perfect Drug? Updates in Pharmacokinetics and Pharmacodynamics. Current Pharmaceutical Design 2017, 23(17), 2532–2555. DOI: 10.2174/1381612822666161201152941.
   PubMed Web of Science ®Google Scholar
• Melnick. Review of Medical Microbiology; Cambridge University Press, Germany, 1983.
   Google Scholar
• Atmar, R. L.; Piedra, P. A.; Patel, S. M.; Couch, R. B.; Glezen. Respiratory Syncytial Virus: Infection, Detection, and New Options for Prevention and Treatment. Clinical Microbiology Reviews 2011, 50, 506–508. DOI: 10.1128/JCM.05999-11.
   Web of Science ®Google Scholar
• Shah, M. Microbial Treatment of Textile Dye Reactive Red 3 by a Newly Developed Bacterial Consortium. International Journal of Environmental Bioremediation & Biodegradation 2014, 62, 231–242. DOI: 10.12691/ijebb-2-5-4.
   Google Scholar
• Lipskikh, O. I.; Korotkova, E. I.; Khristunova, Y. P.; Barek, J.; Kratochvil, B. Sensors for Voltammetric Determination of Food Azo Dyes - A Critical Review. Electrochimica Acta 2018, 260, 974–985. DOI: 10.1016/j.electacta.2017.12.027.
   Web of Science ®Google Scholar
• Berradi, M.; Hsissou, R.; Khudhair, M.; Assouag, M.; Cherkaoui, O.; El Bachiri, A.; El Harfi, A. Textile Finishing Dyes and Their Impact on Aquatic Environments. Heliyon 2019, 5(11), e02711. DOI: 10.1016/j.heliyon.2019.-02711.
   PubMed Web of Science ®Google Scholar
• Benkhaya, S.; El Harfi, A. Classifications, Properties and Applications of Textile Dyes. Journal of Environmental Engineering and Science 2017, 3, 311–320. DOI: 10.48422/IMIST.PRSM/ajees-v3i3.9681.
   Google Scholar
• Collin, G.; Höke, H.; Greim, H. Ullmann’s Encyclopedia of Industrial Chemistry; Wiley-VCH, Germany, 2003. DOI: 10.1021/ed200816g.
   Google Scholar
• Booth, G. “Naphthalene Derivatives" in Ullmann’s Encyclopedia of Industrial Chemistry; Wiley-VCH: Weinheim, Germany, 2005. DOI: 10.1002/14356007.a17_009.
   Google Scholar
• Sangeetha, P.; Mullainathan, S.; Muthu, S.; Irfan, A.; Sevvanthi, S.; Asif, F. B. Electronic Properties (in Different Solvents), Spectroscopic Progression and Evaluation on 4-Morpholinepropane Sulfonic Acid along with Molecular Docking Analysis. Journal of Molecular Liquids 2022, 349, 118107. DOI: 10.1016/j.molliq.2021.118107.
   Web of Science ®Google Scholar
• Saral, A.; Sudha, P.; Muthu, S.; Sevvanthi, S.; Sangeetha, P.; Selvakumari, S. Vibrational spectroscopy, Quantum Computational and Molecular Docking Studies on 2-Chloroquinoline-3-carboxaldehyde. Heliyon 2021, 7(7), e07529. DOI: 10.1016/j.heliyon.2021.-07529.
   PubMed Web of Science ®Google Scholar
• Alkurdi, A.; AlJahdali, M.; Alshehri, A. Study of Synthesis, Characterization, DFT, and In Vitro Biological Activity of Cu(II), Co(II), and Fe(II) Metal Complexes Based on Heterocyclic Azo Pyrazole Dye Ligand. Journal of Chemistry 2022, 2022, 1–15. DOI: 10.1155/2022/3476954.
   Web of Science ®Google Scholar
• Jamróz, M. H. Vibrational Energy Distribution Analysis (VEDA): Scopes and Limitations. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 2013, 114, 220–230. DOI: 10.1016/j.saa.2013.05.096.
   PubMed Web of Science ®Google Scholar
• Priya, Y. S.; Rao, K. R.; Chalapathi, P. V.; Veeraiah, A. Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study. Journal of Modern Physics 2018, 09(04), 753–774. DOI: 10.4236/jmp.2018.94049.
   Google Scholar
• Keresztury, G.; Chalmers, J. M.; Griffith, P. R. Theory in Hand Book of Vibrational Spectroscopy, vol. 1; John Wiey & Sons Ltd: New York, NY, 2002. DOI: 10.4236/ojapps.2014.43012.
   Google Scholar
• Sangeetha, P.; Mullainathan, S.; Muthu, S.; Rajaraman, B. R.; Saral, A.; Selvakumari, S. Investigation of Spectroscopic (FT-IR, FT-Raman), Reactive Charge Transfer and Docking Properties of (1S) -(+)-10-Camphorsulfonic Acid by Density Functional Method. Materials Today: Proceedings 2022, 50, 2768–2776. DOI: 10.1016/j.matpr.2020.08.674.
   Google Scholar
• Lu, T.; Chen, F. Multiwfn: A Multifunctional Wavefunction Analyzer. Journal of Computational Chemistry 2012, 33(5), 580–592. DOI: 10.1002/jcc.22885.
   PubMed Web of Science ®Google Scholar
• Antoine, D.; Michielin, O.; Zoete, V.; Swiss ADME: A free web tool to evaluate Pharmacokinetics, drug-likeness, and medicinal chemistry friendliness of small molecules. Science Report 2017, 7, 42717. DOI: https://doi.org/10.1038/srep42717
   Google Scholar
• Zakharov, A.; Poroikov, V. GUSAR - Prediction of Values for Substances, 2010. http://pharmaexpert.ru/GUSAR/environmental.html (accessed Feb. 2, 2023).
   Google Scholar
• Morris, G. M.; Goodsell, D. S.; Halliday, R. S.; Huey, R.; Hart, W. E.; Belew, R. K.; Olson, A. J. The Locus PgaABCD of Acinetobacter junii Putatively Responsible for Poly-β-(1,6)-N-Acetylglucosamine Biosynthesis Might Be Related to Biofilm Formation: A Computational Analysis. Journal of Computational Chemistry 1998, 19(14), 1639–1662. DOI: 10.1002/jcc.21256.
   Web of Science ®Google Scholar
• Sangeetha, P.; Mullainathan, S.; Rajasekaran, L.; Muthu, S.; Irfan, A.; Saral, A. Electronic Properties of Solvents (Water, Benzene, Ethanol) Using IEFPCM Model, Spectroscopic Exploration with Drug Likeness and Assessment of Molecular Docking on 1-Octanesulfonic Acid Sodium Salt. Journal of Molecular Liquids 2021, 344, 117719. DOI: 10.1016/j.molliq.2021.117719.
   Web of Science ®Google Scholar
• Smith, B. Infrared Spectral Interpretation; CRC Press, New York, 2018. DOI: 10.1201/978020375084100.
   Google Scholar
• Baas, J. M. A.; Roeges, N. P. G. A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures; John Wiley; Chichester, England, 1994.
   Google Scholar
• Perkampus, H. -H.; Bellamy, L. J. The Infrared Spectra of Complex Molecules, Vol. 1; Auflage, Chapman and Hall Ltd: London, England, 1975.
   Google Scholar
• Swarnalatha, N.; Gunasekaran, S.; Muthu, S.; Nagarajan, M. Molecular Structure Analysis and Spectroscopic Characterization of 9-Methoxy-2H-Furo[3,2-g]Chromen-2-One with Experimental (FT-IR and FT-Raman) Techniques and Quantum Chemical Calculations. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 2015, 137, 721–729. DOI: 10.1016/j.saa.2014.08.125.
   PubMed Web of Science ®Google Scholar
• Karabacak, M.; Karaca, C.; Atac, A.; Eskici, M.; Karanfil, A.; Kose, E. Crystal Structure, Vibrational Spectroscopic, Electronic Properties and DFT Calculations of LGlycinium Hydrogen Squarate: A Non-linear Optical Single Crystal. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2012, 97, 556–567. DOI: 10.1016/j.jics.2022.100478.
   PubMed Web of Science ®Google Scholar
• Sourisseau, C.; Maraval, P. Optical and Resonance Raman Scattering Study of Two “Bisazo” Pigments Derived from Substituted Benzene-2′-Azonaphthols. Journal of Raman Spectroscopy 1994, 25(7-8), 477–488. DOI: 10.1002/jrs.1250250708.
   Web of Science ®Google Scholar
• Barnes, A. J.; Majid, M. A.; Stuckey, M. A.; Gregory, P.; Stead, C. V. The Resonance Raman Spectra of Orange II and Para Red: Molecular Structure and Vibrational Assignment. Spectrochimica Acta Part A: Molecular Spectroscopy 1985, 41(4), 629–635. DOI: 10.1016/0584-8539(85)80050-7.
   Web of Science ®Google Scholar
• Weinhold, F.; Glendening, E. D. Comment on “Natural Bond Orbitals and the Nature of the Hydrogen Bond. The Journal of Physical Chemistry. A 2018, 122(2), 724–732. DOI: 10.1021/acs.jpca.7b08165.
   PubMed Web of Science ®Google Scholar
• Sidir, I.; Sidir, Y. G.; Kumalar, M.; Tasal, E. Crystal Structure and Dft Calculation Studies of Ni(Ii) Cinnamaldehyde Thiosemicarbazone Complex. Journal of Molecular Structure 2010, 964, 134–151. DOI: 10.1016/j.molstruc.2009.11.02.
   Web of Science ®Google Scholar
• Badenhoop, J. K.; Weinhold, F. Natural Bond Orbital Analysis of Steric Interactions. Journal of Chemical Physics 1997, 107(14), 5406–5421. DOI: 10.1021/acs.jpca.7b08165.
   Web of Science ®Google Scholar
• Foster, J. P.; Weinhold, F. Natural Hybrid Orbitals. Journal of the American Chemical Society 1980, 102(24), 7211–7218. DOI: 10.1021/ja00544a007.
   Web of Science ®Google Scholar
• Reed, A. E.; Weinhold, F. Natural Bond Orbital Analysis of Near‐Hartree–Fock Water Dimer. The Journal of Chemical Physics 1983, 78(6), 4066–4073. DOI: 10.1063/1.445134.
   Web of Science ®Google Scholar
• Muthu, S.; Elamurugu Porchelvi, E.; Karabacak, M.; Asiri, A. M.; Swathi, S. S. Synthesis, Structure, Spectroscopic Studies (FT-IR, FT-Raman and UV), Normal Coordinate, NBO and NLO Analysis of Salicylaldehyde p-Chlorophenylthiosemicarbazone. Journal of Molecular Structure 2015, 1081, 400–412. DOI: 10.1016/j.molstruc.2014.10.024.
   Web of Science ®Google Scholar
• Politzer, P.; Murray, J. S. The Fundamental Nature and Role of the Electrostatic Potential in Atoms and Molecules. Theoretical Chemistry Accounts: Theory, Computation, and Modeling. Theoretica Chimica Acta 2002, 108(3), 134–142. DOI: 10.1007/s00214-002-0363-9.
   Web of Science ®Google Scholar
• Choi, D.-S.; Huang, S.; Huang, M.; Barnard, T. S.; Adams, R. D.; Seminario, J. M.; Tour, J. M. Revised Structures of N -Substituted Dibrominated Pyrrole Derivatives and Their Polymeric Products. Termaleimide Models with Low Optical Band Gaps. The Journal of Organic Chemistry 1998, 63(8), 2646–2655. DOI: 10.1021/jo9722055.
   PubMed Web of Science ®Google Scholar
• Suzuki, W.; Fujiwara, E.; Kobayashi, A.; Fujishiro, Y.; Nishibori, E.; Takata, M.; Sakata, M.; Fujiwara, H.; Kobayashi, H. Highly Conducting Crystals Based on Single-component Gold Complexes with Extended-TTF Dithiolate Ligands. Journal of the American Chemical Society 2003, 125(6), 1486–1487. DOI: 10.1021/ja0292243.
   PubMed Web of Science ®Google Scholar
• Murray, J. S.; Politzer, P. Hydrogen Bonding: A Coulombic σ-Hole Interaction. Journal of the Indian Institute of Science 2020, 100(1), 21–30. DOI: 10.1007/s41745-019-00139-3.
   Web of Science ®Google Scholar
• Saral, A.; Sudha, P.; Muthu, S.; Irfan, A. Computational, Spectroscopic and Molecular Docking Investigation on a Bioactive Anti-cancer Drug: 2-Methyl-8-Nitro Quinoline. Journal of Molecular Structure 2022, 1247, 131414. DOI: 10.1016/j.molstruc.2021.131414.
   Web of Science ®Google Scholar
• Lewis, D.F.V.; Ioannides, C.; Parke, D.V. Interaction of a Series of Nitriles with the Alcohol-Inducible Isoform of P450: Computer Analysis of structure–Activity Relationships. Xenobiotica; the Fate of Foreign Compounds in Biological Systems 1994, 24(5), 401–408. DOI: 10.3109/00498259409043243.
   PubMed Web of Science ®Google Scholar
• Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. Electronegativity: The Density Functional Viewpoint. The Journal of Chemical Physics 1978, 68(8), 3801–3807. DOI: 10.1063/1.436185.
   Web of Science ®Google Scholar
• Pearson, R. G. Absolute Electronegativity and Hardness: Application to Inorganic Chemistry. Inorganic Chemistry 1988, 27(4), 734–740. DOI: 10.1021/ic00277a030.
   Web of Science ®Google Scholar
• Geerlings, P.; de Proft, F.; Langenaeker, W. Conceptual Density Functional Theory. Chemical Reviews 2003, 103(5), 1793–1873. DOI: 10.1021/cr990029p.
   PubMed Web of Science ®Google Scholar
• Parthasarathi, R.; Padmanabhan, J.; Elango, M.; Subramanian, V.; Chattaraj, P. K. Intermolecular Reactivity through the Generalized Philicity Concept. Chemical Physics Letters 2004, 394(4-6), 225–230. DOI: 10.1016/j.cplett.2004.07.002.
   Web of Science ®Google Scholar
• Parthasarathi, R.; Padmanabhan, J.; Subramanian, V.; Maiti, B.; Chattaraj, P. Careful Scrutiny of the Philicity Concept. Current Science 2004, 86, 535–542. DOI: 10.1016/j.cplett.2004.07.002.
   Web of Science ®Google Scholar
• Parthasarathi, R.; Padmanabhan, J.; Subramanian, V.; Sarkar, U.; Maiti, B.; Chattaraj, P. Careful Scrutiny of the Philicity Concept. Journal of Molecular Design 2003, 2, 798–813. DOI: 10.1016/j.cplett.2004.07.002.
   Web of Science ®Google Scholar
• Klamt, A.; Moya, C.; Palomar, J. A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach. Journal of Chemical Theory and Computation 2015, 11(9), 4220–4225. DOI: 10.1021/acs.jctc.5b00601.
   PubMed Web of Science ®Google Scholar
• Selvakumari, S.; Venkataraju, C.; Muthu, S.; Raajaraman, B. R.; Sangeetha, P.; Saral, A. Spectroscopic, Quantum Mechanical Investigation and Molecular Docking Study of 2-Amino-5-Chloro-3-Nitropyridine. Materials Today: Proceedings 2022, 50, 2711–2719. DOI: 10.1016/j.matpr.2020.08.223.
   Google Scholar
• Parr, R. G.; Yang, W. Functional Theory of Atoms and Molecules; Oxford University Press, New York, NY, 1989. DOI: 10.1063/1.3160670.
   Google Scholar
• Ayers, P. W.; Parr, R. G. Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited. Journal of the American Chemical Society 2000, 122(9), 2010–2018. DOI: 10.1021/ja9924039.
   Web of Science ®Google Scholar
• Renuga, S.; Karthikesan, M.; Muthu, S. FTIR and Raman Spectra, Electronic Spectra and Normal Coordinate Analysis of N,N-Dimethyl-3-Phenyl-3-Pyridin-2-yl-Propan-1-Amine by DFT Method. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 2014, 127, 439–453. DOI: 10.1016/j.saa.2014.02.068.
   PubMed Web of Science ®Google Scholar
• Becke, A. D.; Edgecombe, K. E. A Simple Measure of Electron Localization in Atomic and Molecular Systems. The Journal of Chemical Physics 1990, 92(9), 5397–5403. DOI: 10.1063/1.458517.
   Web of Science ®Google Scholar
• Abraham, C. S.; Prasana, J. C.; Muthu, S.; Rizwana B, F.; Raja, M. Quantum Computational Studies, Spectroscopic (FT-IR, FT-Raman and UV–Vis) Profiling, Natural Hybrid Orbital and Molecular Docking Analysis on 2,4 Dibromoaniline. Journal of Molecular Structure 2018, 1160, 393–405. DOI: 10.1016/j.molstruc.2018.02.022.
   Web of Science ®Google Scholar
• Poater, J.; Duran, M.; Solà, M.; Silvi, B. Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches. Chemical Reviews 2005, 105(10), 3911–3947. DOI: 10.1021/cr030085x.
   PubMed Web of Science ®Google Scholar
• Kuruvilla, T. K.; Muthu, S.; Prasana, J. C.; George, J.; Sevvanthi, S. Spectroscopic (FT-IR, FT-Raman), Quantum Mechanical and Docking Studies on Methyl[(3S)-3-(Naphthalen-1-Yloxy)-3-(Thiophen-2-yl)Propyl]Amine. Journal of Molecular Structure 2019, 1175, 163–174. DOI: 10.1016/j.molstruc.2018.07.097.
   Web of Science ®Google Scholar
• Fathima Rizwana, B.; Muthu, S.; Prasana, J. C.; Abraham, C. S.; Raja, M. Spectroscopic (FT-IR, FT-Raman) Investigation, Topology (ESP, ELF, LOL) Analyses, Charge Transfer Excitation and Molecular Docking (Dengue, HCV) Studies on Ribavirin. Chemical Data Collections 2018, 17-18, 236–250. DOI: 10.1016/j.cdc.2018.09.003.
   Google Scholar
• Selvakumari, S.; Venkataraju, C.; Muthu, S.; Irfan, A.; Shanthi, D. Donor Acceptor Groups Effect, Polar Protic Solvents Influence on Electronic Properties and Reactivity of 2-Chloropyridine-4-Carboxylic Acid. Journal of the Indian Chemical Society 2022, 99(6), 100478. DOI: 10.1016/j.jics.2022.100478.
   Web of Science ®Google Scholar
• Nkungli, N. K.; Ghogomu, J. N. Theoretical Analysis of the Binding of Iron(III) Protoporphyrin IX to 4-Methoxyacetophenone Thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL Studies. Journal of Molecular Modeling 2017, 23(7), 200. DOI: 10.1007/s00894-017-3370-4.
   PubMed Web of Science ®Google Scholar
• Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings 1PII of Original Article: S0169-409X(96)00423-1. Advanced Drug Delivery Reviews 2001, 46(1-3), 3–26. DOI: 10.1016/S0169-409X(00)00129-0.
   PubMed Web of Science ®Google Scholar
• Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Advanced Drug Delivery Reviews 2012, 64, 4–17. DOI: 10.1016/j.addr.2012.09.019.
   Web of Science ®Google Scholar
• Zakharov, A.; Poroikov and Associates. Prediction of Values of Substances;, QSAR, 2010. https://doi.org/10.1002/minf.201000151 (accessed Mar. 18, 2023).
   Google Scholar
• Thomas, R.; Mary, Y. S.; Resmi, K. S.; Narayana, B.; Sarojini, B. K.; Vijayakumar, G.; Van Alsenoy, C. Two Neoteric Pyrazole Compounds as Potential Anti-cancer Agents: Synthesis, Electronic Structure, Physico-chemical Properties and Docking Analysis. Journal of Molecular Structure 2019, 1181, 455–466. DOI: 10.1016/j.molstruc.2019.01.003.
   Web of Science ®Google Scholar
• Reddy, C. S.; Sunitha, B.; Raviteja, P.; Kumar, G. R.; Manjari, P. S. Synthesis, Biological Evaluation and QSAR Studies of a Novel Series of Annelated Triazolo[4,3-c]Quinazol. Indian Journal of Chemistry Section B - Organic and Medicinal Chemistry 2016, 55B, 898–911.
   Google Scholar
• Saji, R. S.; Prasana, J. C.; Muthu, S.; George, J.; Kuruvilla, T. K.; Raajaraman, B. R. Spectroscopic (FT-IR, FT-Raman, UV-Visible), Quantum Mechanical Based Computational Studies and Molecular Docking Analysis of 2-Amino-3,5-Dichloropyridine. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 2020, 226, 117614. DOI: 10.1016/j.molliq.2020.11476.
   PubMed Web of Science ®Google Scholar
• Kragh-Hansen, U. Relations between High-affinity Binding Sites of Markers for Binding Regions on Human Serum Albumin. The Biochemical Journal 1985, 225(3), 629–638. DOI: 10.1042/bj2250629.
   PubMed Web of Science ®Google Scholar
• Govindammal, M.; Prasath, M. Vibrational Spectra, Hirshfeld Surface Analysis, Molecular Docking Studies of (RS)-N,N-Bis(2-Chloroethyl)-1,3,2-Oxazaphosphinan-2-Amine 2-Oxide by DFT Approach. Heliyon 2020, 6(8), e04641. DOI: 10.1016/j.heliyon.2020.e04641.
   PubMed Web of Science ®Google Scholar
• Govindammal, M.; Prasath, M.; Selvapandiyan, M. Spectroscopic (FT-IR, FT-Raman) Investigations, Quantum Chemical Calculations, ADMET and Molecular Docking Studies of Phloretin with B-RAF Inhibitor. Chemical Papers 2021, 75(8), 3771–3785. DOI: 10.1007/s11696-021-01576-0.
   Web of Science ®Google Scholar
• Bangaru, S.; Manivannan, P. Probing the Structural Properties, Binding Mode and Intermolecular Interactions of Herbacetin against H1N1 Neuraminidase Using Vibrational Spectroscopic, Quantum Chemical Calculation and Molecular Docking Studies. Research on Chemical Intermediates 2021, 47(7), 2775–2799. DOI: 10.1007/s11164-021-04408-8.
   Web of Science ®Google Scholar