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Research Articles

Crystal Growth, Structural, Vibrational, Effects of Hydrogen Bonding(C-H…O and C-H…N), Chemical Reactivity, Antimicrobial Activity, Inhibitory Effects and Molecular Dynamic Simulation of 4-Methoxy-N-(Nitrobenzylidene)-Aniline

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Pages 2690-2744 | Received 18 Jan 2022, Accepted 04 Mar 2022, Published online: 04 May 2022

References

  • H. Schiff, “Mittheilungen Aus Dem Universitatslaboratorium in Pisa: Eine Neue Reihe Organischer Basen,” Annalen Der Chemie Und Pharmacie 131, no. 1 (1864): 118–9. doi:10.1002/jlac.18641310113.
  • Elias E. Elemike, Henry U. Nwankwo, and Damian C. Onwudiwe, “Synthesis and Characterization of Schiff Bases NBBA, MNBA and CNBA,” Heliyon 4, no. 7 (2018): e00670. doi:10.1016/j.heliyon.2018.e00670.
  • Kürşat Efil1, and Yunus. Bekdemir, “Theoretical and Experimental Investigations on Molecular Structure, IR, NMR Spectra and HOMO-LUMO Analysis of 4-Methoxy-N-(3-Phenylallylidene) Aniline,” American Journal of Physical Chemistry 3 (2014): 19–25.
  • M. da Silva, Daniel L. da Silva, Luzia V. Modolo, Rosemeire B. Alves, Maria A. de Resende, Cleide V. B. Martins, and Ângelo de Fátima, “Schiff Bases: A Short Review of Their Antimicrobial Activities,” Journal of Advanced Research 2, no. 1 (2011): 1–8. doi:10.1016/j.jare.2010.05.004.
  • C. Desfrancois, S. Carles, and J. P. Schermann, “Weakly Bound Clusters of Biological Interest,” Chemical Reviews 100, no. 11 (2000): 3943–62. doi:10.1021/cr990061j.
  • Surbhi V. Upadhyay, Raksha V. Zala, and Keyur D. Bhatt, “Synthesis, Characterization, Biological Activity of Schiff Bases Derived from 2-Bromo-4-Methyl Aniline and Its Potentiometric Studies with Cu(II), Co(II) and Ni(II) Ions,” An International Scientific Journal ,WSN 145 (2020): 1–15.
  • M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, and X. Li, Gaussian 09, Revision C.01, Gaussian, Inc., Wallingford, CT, 2009.
  • A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior,” Physical Review A, General Physics 38, no. 6 (1988): 3098–100. doi:10.1103/physreva.38.3098.
  • Chengteh. Lee, Weitao. Yang, and Robert G. Parr, “Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density,” Physical Review. B, Condensed Matter 37, no. 2 (1988): 785–9. doi:10.1103/physrevb.37.785.
  • A. D. Becke, “Density‐Functional Thermochemistry. III. The Role of Exact Exchange,” The Journal of Chemical Physics 98, no. 7 (1993): 5648–52. doi:10.1063/1.464913.
  • T. Sundius, MOLVIB; “A Program for Harmonic Force Field Calculations, QCPE Program No. 604,” Journal of Molecular Structure 218 (1990): 321–6. doi:10.1016/0022-2860(90)80287-T.
  • H. Yoshida, and M. Tasumi, “Infrared and Raman Spectra of Trans,Trans‐1,3,5,7‐Octatetraene and Normal‐Coordinate Analysis Based on ab Initio Molecular Orbital Calculations M,” Journal of Chemical Physics. 89, no. 5 (1988): 2803–9. doi:10.1063/1.454982.
  • Peter Pulay, Geza Fogarasi, Gabor Pongor, James E. Boggs, and Anna Vargha, “Combination of Theoretical ab Initio and Experimental Information to Obtain Reliable Harmonic Force Constants. Scaled Quantum Mechanical (QM) Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde, and Ethylene,” Journal of the American Chemical Society 105, no. 24 (1983): 7037–e7047. doi:10.1021/ja00362a005.
  • R. F. W. Bader, “Atoms in Molecules: A Quantum Theory, Clarendon Press, Oxford, 1990,” Accounts of Chemical Research 18, no. 1 (1985): 9–15. doi:10.1021/ar00109a003.
  • T. A. Keith, AIMAll (Version 16.10.31); TK Gristmill Software, Overland Park KS, USA (aim.tkgristmill.com), 2016.
  • T. Lu, and F. Chen, “Multiwfn: Multiwfn: A Multifunctional Wavefunction Analyzer,” Journal of Computational Chemistry 33, no. 5 (2012): 580–92.
  • R. Denningten, T. Keith, and J. Millam, Gaussview Version 5.0.8, Gaussian, Inc: Wallingford CT, 2009.
  • S. K. Wolff, D. J. Grimwood, J. J. McKinnon, M. J. Turner, D. Jayatilaka, and M. A. Spackman, CrystalExplorer. University of Western Australia, 2012.
  • Garrett M. Morris, Ruth Huey, William Lindstrom, Michel F. Sanner, Richard K. Belew, David S. Goodsell, and Arthur J. Olson, “AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility,” Journal of Computational Chemistry 30, no. 16 (2009): 2785–91. doi:10.1002/jcc.21256.
  • The PYMOL Molecular Graphics System, LLC, Schrodinger, 2009, New York.
  • Outi M. H. Salo-Ahen, Ida. Alanko, and Rajendra. Bhadane, “Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development,” MPDI 9 (2021): 71.
  • Ren Xiao-Yan, and Jian Fang-Fang, “4-Methoxy-N-(2-Nitrobenzylidene)-Aniline,” Acta Crystallographica Section E (2008):E64. ISSN 1600–5368.
  • Michal. Hricovini, James. Asher, and Milos. Hricovini, “Photochemical anti-Syn Isomerization around the –N-N = Bond in Hetrocyclic Imines,” RSC Advances 10, no. 10 (2020): 5540–50. doi:10.1039/C9RA10730D.
  • A. Subashini, C. Arunagiri, and M. Saranya, “Crystal Structure, Hirshfeld Surface Analysis, PIXEL Energy and Molecular Electronic Properties on [2-(2-Nitrobenzylidene)-Amino Naphthalene,” Chemical Data Collections 30 (2020): 100549. doi:10.1016/j.cdc.2020.100549.
  • C. Ravikumar, and I. Hubert Joe, “Electronic Absorption and Vibrational Spectra and Nonlinear Optical Properties of 4-Methoxy-2-Nitroaniline,” Physical Chemistry Chemical Physics: PCCP 12, no. 32 (2010): 9452–60. doi:10.1039/b927190b.
  • H. J. Hofmann, and P. Birner, “Quantum Chemical Calculations for the Determination of the Molecular Structure of Conjugated Compounds: Part XII. On the Conformational Structure of Stilbene and Azobenzene,” Journal of Molecular Structure 39, no. 1 (1977): 145–53. doi:10.1016/0022-2860(77)85044-8.
  • C. Arunagiri, A. G. Anitha, A. Subashini, S. Selvakumar, and N. K. Lokanath, “Synthesis, Single Crystal, Structure and Hirshfeld Surface Analysis of (E)–4–Toluic – N'–(2,4–Dihydroxy–Benzylidene) Benzohydrazide,” Chemical Data Collections 17-18 (2018): 169–77. doi:10.1016/j.cdc.2018.08.007.
  • V“Balachandran, G. Santhi, V. Karpagam, A. Lakshmi, DFT Computation and Spectroscopic Analysis of N-(p-Methoxybenzylidene)Aniline, a Potentially Useful NLO Material,” Journal of Molecular Structure 1047 (2013): 249–61.
  • S. Renuga, M. Karthikesan, and S. Muthu, “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 127 (2014): 439–53. doi:10.1016/j.saa.2014.02.068.
  • K. Govindarasu, and E. Kavitha, “Vibrational Spectra, Molecular Structure, NBO, UV, NMR, First Order Hyperpolarizability, Analysis of 4-Methoxy-40 -Nitrobiphenyl by Density Functional Theory,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 122 (2014): 130–41.
  • Sapna Pathak, Anuj Kumar, and Poonam Tandon, “Poonam Tandon, Molecular Structure and Vibrational Spectroscopic Investigation of 4-Chloro-40 Dimethylamino-Benzylidene Aniline Using Density Functional Theory,” Journal of Molecular Structure 981, no. 1–3 (2010): 1–9. doi:10.1016/j.molstruc.2010.07.003.
  • Rachida. Rahmani, Ahmed. Djafri, Abdelkader. Chouaih, Ayada. Djafri, Fodil. Hamzaoui, and Abdelghani M. Krallafa, “Molecular Structure, FT-IR, NMR (13C/1H), UV-Vis Spectroscopy and DFT Calculations on (2Z, 5Z)-3-N(4-Methoxy Phenyl)-2-N'(4-Methoxy Phenyl Imino)-5-((E)-3-(2-Nitrophenyl)Allylidene) Thiazolidin-4-One,” South African Journal of Chemistry 72 (2019): 176–88. doi:10.17159/0379-4350/2019/v72a23.
  • D. Arul Dhas, I. Hubert Joe, S. D. D. Roy, and S. Balachandran, “DFT Computation and Experimental Nalysis of Vibrational and Electronic Spectra of Phenoxy Acetic Acid Herbicides,” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 108 (2013): 89–99. doi:10.1016/j.saa.2013.01.081.
  • National Institute of Standards and Technology (NIST). Computational Chemistry Comparison and Benchmark Database: Precomputed Vibrational Scaling Factors. https://cccbdb.nist.gov/vibscalejust.asp
  • Csaba. Fabri, Tamas. Szidarovszky, Gabor. Magyarfalvi, and Gyorgy. Tarczay, “Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions,” The Journal of Physical Chemistry. A 115, no. 18 (2011): 4640–9. doi:10.1021/jp201907y.
  • C. Meganathan, S. Sebastian, M. Kurt, Keun Woo Lee, and N. Sundaraganesan, “Molecular Structure, Spectroscopic(FTIR, FT-Raman) First Order Hyperpolarizability and HOMO-LUMO Analysis of 4-Methoxy-2-Methyl Benzoic Acid,” Journal of Raman Spectroscopy 41, no. 10 (2010): 1369–78. doi:10.1002/jrs.2562.
  • N. L. Owen, and R. E. Hester, “Vibrational Spectra and Torsional Barriers of Anisole and Some Monohalogen Derivatives Spectrochim,” Acta 25A (1969): 343–54.
  • B. Lakshmaiah, and G. Ramana. Rao, “Vibrational Analysis of Substituted Anisoles,” Journal of Raman Spectroscopy 20, no. 7 (1989): 439–48. doi:10.1002/jrs.1250200709.
  • G. Varsanyi, Vibrational Spectra of Benzene Derivatives. New York: Academic Press, 1969.
  • Rachana Joshi, Nidhi Pandey, Swatantra Kumar Yadav, Ragini Tilak, Hirdyesh Mishra, and Sandeep Pokharia, “Sandeep Pokharia, Synthesis, Spectroscopic Characterization, DFT Studies and Antifungal Activity of (E)-4-Amino-5-[N'-(2-Nitro-Benzylidene)-Hydrazino]-2,4- Dihydro-[1,2,4]Triazole-3-Thione,” Journal of Molecular Structure 1164 (2018): 386–403. doi:10.1016/j.molstruc.2018.03.081.
  • G. Golding Sheeba, D. Usha, M. Amalanathan, and M. Sony Michael Mary, “Identification of Structure Activity Relation of a Synthetic Drug 2,6-Pyridine Dicarbonitrile Using Experimental and Theoretical Investigation,” Wutan Huatan Jisuan Jishu XVI, no. XI: 1001–749.
  • M. Arivazhagan, and S. Jeyavijayan, “Vibrational Spectroscopic, First-Order Hyperpolarizability and HOMO, LUMO Studies of 1,2-Dichloro-4-Nitrobenzene Based on Hartree–Fock and DFT Calculations,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 79, no. 2 (2011): 376–83.
  • G. Karpagakalyaani, J. Daisy Magdaline, T. Chithambarathanu, D. Aruldhas, and A. Ronaldo Anuf, “Spectroscopic (FT-IR, FT-Raman, NBO) Investigation and Molecular Docking Study of a Herbicide Compound Bifenox,” Chemical Data Collections 27 (2020): 100393. doi:10.1016/j.cdc.2020.100393.
  • M. T. Güllüoğlu, Y. Erdogdu, J. Karpagam, N. Sundaraganesan, and Ş. Yurdakul, “DFT, FT-Raman, FT-IR and FT-NMR Studies of 4-Phenylimidazole,” Journal of Molecular Structure 990, no. 1-3 (2011): 14–20. doi:10.1016/j.molstruc.2011.01.001.
  • Parag Agarwal, Neetu Choudhary, Archana Gupta, and Poonam Tandon, “Density Functional Theory Studies on the Structure, Spectra (FT-IR, FT-Raman, and UV) and First Order Molecular Hyperpolarizability of 2-Hydroxy-3-methoxy-N-(2-Chloro-Benzyl)-Benzaldehyde-Imine: Comparison to Experimental Data,” Vibrational Spectroscopy 64 (2013): 134–47. doi:10.1016/j.vibspec.2012.11.005.
  • Basak. Kosar, and Cigdem. Albayrak, “Spectroscopic Investigations and Quantum Chemical Computational Study of (E)-4-methoxy-2-[(p-tolylimino)methyl]phenol,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 78, no. 1 (2011): 160–7. doi:10.1016/j.saa.2010.09.016.
  • Y. Sheena. Mary, C. Yohannan Panicker, P. L. Anto, M. Sapnakumari, B. Narayana, and B. K. Sarojini, “Molecular Structure, FT-IR, NBO, HOMO and LUMO, MEP and First Order Hyperpolarizability of (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-Trimethoxyphenyl)Prop-2-en-1-One by HF and Density Functional Methods,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 135 (2015): 81–92. doi:10.1016/j.saa.2014.06.140.
  • Assem Barakat, Hany J. Al-Najjar, Abdullah Mohammed Al-Majid, Saied M. Soliman, Yahia Nasser Mabkhot, Hazem A. Ghabbour, and Hoong-Kun Fun, "Synthesis, molecular structure investigations and antimicrobial activity of 2-thioxothiazolidin-4-one derivatives,"Journal of Molecular Structure, 1081: 519–529.
  • Zeynep Demircioğlu, Gökhan Kaştaş, Çiğdem Albayrak Kaştaş, and René Frank, “Spectroscopic, XRD, Hirshfeld Surface and DFT Approach (Chemical Activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-Bromo-2-[(4- Bromophenylimino)Methyl]-6-Ethoxyphenol,” Journal of Molecular Structure 1191 (2019): 129–37. doi:10.1016/j.molstruc.2019.03.060.
  • Tunde L. Yusuf, Segun D. Oladipo, Sulaimon A. Olagboye, Sizwe J. Zamisa, and Gideon F. Tolufashe, “Solvent-Free Synthesis of Nitrobenzyl Schiff Bases: Characterization, Antibacterial Studies, Density Functional Theory and Molecular Docking Studies,” Journal of Molecular Structure 1222 (2020): 128857. doi:10.1016/j.molstruc.2020.128857.
  • Peter Politzer, Pat Lane, Keerthi Jayasuriya, and Linda N. Domelsmith, “Examination of Some Effects of NOz Rotation in Nitrobenzene,” Journal of the American Chemical Society 109, no. 7 (1987): 1899–901. doi:10.1021/ja00241a002.
  • Rahul P. Dubey, Urmila H. Patel, and Bharatkumar D. Patel, “Study on Molecular Structure, Spectral Investigations, NBO, NLO, Hirshfeld Surface Analysis and Homo-Lumo Energy of Silver Complex of 4-Amino-N-(2,6-Dimethoxypyrimidin-4-yl) Benzenesulfonamide,” Inorganic and Nano-Metal Chemistry 47 (2017): 2470–1564.
  • L. S. Anju, D. Aruldhas, I. Hubert Joe, and S. Balachandran, “Density Functional Theory, Spectroscopic and Hydrogen Bonding Analysis of Fenoxycarb–Water Complexes,” Journal of Molecular Structure 1201 (2020): 127201. doi:10.1016/j.molstruc.2019.127201.
  • Nyiang Kennet. Nkungli, and Julius Numbonui. Ghogomu, “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 23, no. 7 (2017): 200. doi:10.1007/s00894-017-3370-4.
  • S. Sangeetha Margreat, S. Ramalingam, S. Sebastian, S. Xavie, S. Periandy, Joseph C. Daniel, and M. Maria. Julie, “DFT, Spectroscopic, DSC/TGA, Electronic, Biological and Molecular Docking Investigation of 2,5-Thiophenedicarboxylic Acid: A Promising Anticancer Agent,” Journal of Molecular Structure 2020 (1200): 127099.
  • T. Sasitha, and Winfred Jebaraj. John, “Design, Docking, and DFT Investigations of 2,6-Bis(3,4-Dihydroxyphenyl)-3-Phenethylpiperidin-4-One,” Heliyon 7, no. 2 (2021): e06127. doi:10.1016/j.heliyon.2021.e06127.
  • K. Jayasheela, Lamya H. Al-Wahaibi, S. Periandy, Hanan M. Hassan, S. Sebastian, S. Xavier, Joseph C. Daniel, Ali A. El-Emam, Mohamed I. Attia, Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1Himidazol-1-yl)-1-phenylpropylidene]amino}oxy)methanone: A promising anti-Candida agent, Journal of Molecular Structure, 1159( 2018): 83–95.
  • Seema S. Khemalapure, Vinay S. Katti, Chidanandayya S. Hiremath, Sudhir M. Hiremath, Mahantesha. Basanagouda, and Shivaraj B. Radder, “Spectroscopic (FT-IR, FT-Raman, NMR and UV-Vis), ELF, LOL, NBO, and Fukui Function Investigations on (5-Bromo-Benzofuran-3-yl)-Acetic Acid Hydrazide (5BBAH): Experimental and Theoretical Approach,” Journal of Molecular Chemistry 1196 (2019): 280–90.
  • K. Arulaabaranam, G. Mani, and S. Muthu, “Computational Assessment on Wave Function (ELF, LOL) Analysis, Molecular Confirmation and Molecular Docking Explores on 2-(5-Amino-2- Methylanilino)-4-(3-Pyridyl) Pyrimidine,” Chemical Data Collections 29 (2020): 100525. doi:10.1016/j.cdc.2020.100525.
  • Abir Sagaama, Olfa Noureddine, Silvia Antonia Brandán, Anna Jarczyk Jędryka, Henryk T. Flakus, Houcine Ghalla, and Noureddine Issaoui, “Molecular Docking Studies, Structural and Spectroscopic Properties of Monomeric and Dimeric Species of Benzofuran-Carboxylic Acids Derivatives: DFT Calculations and Biological Activities,” Computational Biology and Chemistry 87 (2020): 107311. doi:10.1016/j.compbiolchem.2020.107311.
  • Paul W. Ayers, and Robert G. Parr, “Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited,” Journal of the American Chemical Society 122, no. 9 (2000): 2010–8. doi:10.1021/ja9924039.
  • Patrick. Bultinck, and Wilfried. Langenaeker, “Negative Fukui Functions: New Insights Based on Electronegativity Equalization,” Journal of Chemical Physics 118 (2003): 4348–56.
  • K. Venil, A. Lakshmi, V. Balachandran, B. Narayana, and Vinutha V. Salian, “FT-IR and FT-Raman Investigation, Quantum Chemical Analysis and Molecular Docking Studies of 5-(4-Propan-2-yl)Benzylidene)-2-[3-(4-Chlorophenyl)-5[4-(Propan-2-yl) Phenyl-4, 5-Dihydro-1H-Pyrazol-1-yl]-1, 3-Thiazol-4(5H)-One,” Journal of Molecular Structure 1225 (2021): 129070. doi:10.1016/j.molstruc.2020.129070.
  • Robert G. Parr, and W. Yang, Functional Theory of Atoms and Molecule. New York: Oxford University Press, 1989.
  • Weitao Yang, and Wilfried J. Mortier, “The Use of Global and Local Molecular Parameters for the Analysis of the Gas-Phase Basicity of Amines,” Journal of the American Chemical Society 108, no. 19 (1986): 5708–11. doi:10.1021/ja00279a008.
  • Christophe Morell, André Grand, Soledad Gutiérrez-Oliva, and Alejandro Toro-Labbé, “Using the reactivity–selectivity descriptor for in organic chemistry,” Theoretical and Computational Chemistry 19 (2007): 101–117.
  • Accelyrs software Inc. Discovery Studio Modelling Environment R. San Diego (CA): Accelyrs SoftwareInc, 2011.
  • Roman A. Laskowski, and Mark B. Swindells, “LigPlot+: Multiple Ligand-Protein Interaction Diagrams for Drug Discovery,” Journal of Chemical Information and Modeling 51, no. 10 (2011): 2778–86. doi:10.1021/ci200227u.
  • S. Magaldi, S. Mata-Essayag, C. Hartung de Capriles, C. Perez, M. T. Colella, Carolina Olaizola, and Yudith Ontiveros, “Well Diffusion for Antifungal Susceptibility Testing,” International Journal of Infectious Diseases: IJID: Official Publication of the International Society for Infectious Diseases 8, no. 1 (2004): 39–45.
  • Cleidson Valgas, Simone Machado de Souza, Elza F. A. Smânia, and Artur Smânia Jr, “Screening Methods to Determine Antibacterial Activity of Natural Products,” Brazilian Journal of Microbiology 38, no. 2 (2007): 369–80. doi:10.1590/S1517-83822007000200034.
  • Christopher A. Lipinski, Franco. Lombardo, Beryl W. Dominy, and Paul J. Feeney, “Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings,” Advanced Drug Delivery Reviews 23, no. 1–3 (1997): 3–25. doi:10.1016/S0169-409X(96)00423-1.
  • A. K. Ghose, V. N. Viswanadhan, and J. J. Wendoloski, “A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery. 1. A Qualitative and Quantitative Characterization of Known Drug Databases,” Journal of Combinatorial Chemistry 1, no. 1 (1999): 55–68.
  • Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple, “Molecular Properties That Influence the Oral Bioavailability of Drug Candidates,” Journal of Medicinal Chemistry 45, no. 12 (2002): 2615–23.
  • W. J. Egan, K. M. Merz, and J. J. Baldwin, “Prediction of Drug Absorption Using Multivariate Statistics,” Journal of Medicinal Chemistry 43, no. 21 (2000): 3867–77.
  • I. Muegge, S. L. Heald, and D. Brittelli, “Simple Selection Criteria for Drug-like Chemical Matter,” Journal of Medicinal Chemistry 44, no. 12 (2001): 1841–6.
  • Y. C. Martin, “A Bioavailability Score,” Journal of Medicinal Chemistry 48, no. 9 (2005): 3164–70. doi:10.1021/jm0492002.
  • Sohana Hossain, Bishajit Sarkar, Md Nazmul Islam Prottoy, Yusha Araf, Masuma Afrin Taniya, and Md Asad Ullah, “Thrombolytic Activity, Drug Likeness Property and ADME/T Analysis of Isolated Phytochemicals from Ginger (Zingiber Officinale) Using in Silico Approaches,” Modern Research in Inflammation 08, no. 03 (2019): 29–43. doi:10.4236/mri.2019.83003.
  • Firoz A. Dain Md Opo, Mohammed M. Rahman, Foysal Ahammad, Istiak. Ahmed, MohiuddinAhmed. Bhuiyan, and Abdullah M. Asiri, “Structure Based Pharmacophore Modeling, Virtual Screening, Molecular Docking andADMET Approaches for Identifcation of Natural anti-Cancer Agents Targeting XIAP Protein,” Scientific Reports (2021): 4049.
  • Richard B. van Breemen, and Yongmei. Li, “Caco-2 Cell Permeability Assays to Measure Drug Absorption,” Expert Opinion on Drug Metabolism & Toxicology 1, no. 2 (2005): 175–85. doi:10.1517/17425255.1.2.175.
  • Leilei. Yan, Chunli. Yan, Kun. Qian, Hairui. Su, Stephanie A. Kofsky-Wofford, Wei-Chao. Lee, Xinyang. Zhao, Meng-Chiao. Ho, Ivaylo. Ivanov, and Yujun George. Zheng, “Diamidine Compounds for Selective Inhibition of Protein Arginine Methyltransferase 1,” Journal of Medicinal Chemistry 57, no. 6 (2014): 2611–22. doi:10.1021/jm401884z.
  • S. E. Feller, Y. Zhang, R. W. Pastor, B. R. Brooks. “Constant Pressure Molecular Dynamics Simulation: The Langevin Piston Method,” J. Chem. Phys. 1995, 103, 4613–4621.
  • J. Priscilla, D. Arul Dhas, I. Hubert. Joe, and S. Balachandran, “Spectroscopic, Quantum Chemical, Hydrogen Bonding, Reduced Density Gradient Analysis and anti-Inflammatory Activity Study on Piper Amide Alkaloid Piperine and Wisanine,” Journal of Molecular Structure 1225 (2021): 129146. doi:10.1016/j.molstruc.2020.129146.
  • Soumeya Maza, Christian Kijatkin, Zakaria Bouhidel, Sébastien Pillet, Dominik Schaniel, Mirco Imlau, Benoit Guillot, Aoutef Cherouana, and El-Eulmi Bendeif, “El-Eulmi Bendeif, Synthesis, Structural Investigation and NLO Properties of Three 1,2,4-Triazole Schiff Bases,” Journal of Molecular Structure 1219 (2020): 128492. doi:10.1016/j.molstruc.2020.128492.
  • L. S. Anju, D. Aruldhas, I. Hubert. Joe, and Nimmy L. John, “Spectroscopic, Quantum Mechanical and Docking Studies on Organochlorine Insecticides by Density Functional Theory,” Journal of Molecular Structure 1208 (2020): 127904. doi:10.1016/j.molstruc.2020.127904.
  • D. Sajan, Hubert. Joe, V. S. Jayakumar, and Jacek. Zaleski, “Structural and Electronic Contributions to Hyperpolarizability in Methyl p-Hydroxy Benzoate,” Journal of Molecular Structure 785, no. 1-3 (2006): 43–53. doi:10.1016/j.molstruc.2005.09.041.

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