Quantum Chemical, Vibrational Spectroscopic and Molecular Docking Studies of 1-(Diphenylmethyl)Piperazine

References

• C. S. Ananda Kumar, S. B. Benaka Prasad, K. Vinaya, S. Chandrappa, N. R. Thimmegowda, Y. C. Sunil Kumar, Sanjay Swarup, and K. S. Rangappa, “Synthesis and in Vitro Antiproliferative Activity of Novel 1-Benzhydrylpiperazine Derivatives Against Human Cancer Cell Lines ,” European Journal of Medicinal Chemistry 44, no. 3 (2009): 1223–9.
   PubMed Web of Science ®Google Scholar
• Jesús Fernández-Sainz, Pedro J. Pacheco-Liñán, José M. Granadino-Roldán, Iván Bravo, Andrés Garzón, Jaime Rubio-Martínez, and José Albaladejo, “Binding of the Anticancer Drug BI-2536 to Human Serum Albumin. A Spectroscopic and Theoretical Study,” Journal of Photochemistry and Photobiology. B, Biology 172 (2017): 77–87.
   PubMed Web of Science ®Google Scholar
• Aileen. Sandilands, Calum. Sutherland, Alan D. Irvine, and W. H. Irwin Mclean, “Filaggrin in the Frontline: Role in Skin Barrier Function and Disease,” Journal of Cell Science 122, no. Pt 9 (2009): 1285–94.
   PubMed Web of Science ®Google Scholar
• H. R. Girisha, S. Naveen, K. Vinaya, M. A. Sridhar, J. Shashidhara Prasad, and K. S. Rangappa, “1-Benzhydryl-4-(4-Chloro-Phenyl-Sulfonyl)Piperazine ,” Acta Crystallographica. Section E, Structure Reports Online 64, no. Pt 2 (2008): o358.
   PubMedGoogle Scholar
• M. J. Frisch and D. J. Fox, Gaussian 09. (Revision E.01) (Wallingford CT: Gaussian, Inc., 2010).
   Google Scholar
• M. H. Jomroz, Vibrational Energy Distribution Analysis. (VEDA4, Warsaw, 2004).
   Google Scholar
• K. R. Santhy, M. Daniel. Sweetlin, S. Muthu, Tintu K. Kuruvilla, and Christina Susan. Abraham, “Structure, Spectroscopic Study and DFT Calculations of 2,6 Bis(Tri Fluromethyl)Benzoic Acid,” Journal of Molecular Structure 1177 (2019): 401–17.
   Web of Science ®Google Scholar
• Rizwana B. Fathima, S. Muthu, Johanan Christian Prasana, Christina Susan Abraham, and M. Raja, “Spectroscopic (FI-IR, FT-Raman) Investigation, Topology (ESP, ELF, LOL) Analyses, Charge Transfer Excitation and Molecular Docking (Dengue, HCV) Studies on Ribavirin,” Chemical Data Collection 17–18 (2018): 236–50.
   Google Scholar
• E. Frisch, H. P. Hratchian, R. D. Dennington II, (Gaussview, version 5.0.8), (Wallingford CT 235: Gaussian Inc., 2009).
   Google Scholar
• 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.
   PubMed Web of Science ®Google Scholar
• Antoine. Daina, Olivier. Michielin, and Vincent. Zoete, “ SwissADME: A Free Web Tool to Evaluate Pharmacokinetics, Drug-Likeness and Medicinal Chemistry Friendliness of Small Molecules ,” Scientific Reports 7 (2017): 42717.
   PubMed Web of Science ®Google Scholar
• S. Shivaprakash, G. Chandrasekara Reddy, and Jerry P. Jasinski, “((Z)-1-Di-Phenyl-Methyl-4-(3-Phenyl-Prop-2-En-Yl)Piperazine ,” Acta Crystallographica. Section E, Structure Reports Online 70, no. Pt 5 (2014): o576.
   PubMedGoogle Scholar
• G. Keresztury, J. M. Chalmers, and P. R. Griffith (Eds.), “Raman Spectroscopy: Theory in Hand Book of Vibrational Spectroscopy,” (Vol. 1), (New York: John Wiley& Sons Ltd, 2002).
   Google Scholar
• P. Rajender Reddy, J. Prashanth, B. Prasanna, and B. Venkatram Reddy, “Synthesis, Spectroscopic and DFT Quantum Chemical Studies of 3- and 4-Pyridylacetonitriles,” Journal of Molecular Structure 1176 (2019): 447–60.
   Web of Science ®Google Scholar
• Ayman E. Elkholy, Sameh A. Rizk, and Ahmed M. Rashad, “Enhancing Lubricating Oil Properties Using Novel Quinazolinone Derivatives: DFT Study and Molecular Dynamics Simulation,” Journal of Molecular Structure 1175 (2019): 788–96.
   Web of Science ®Google Scholar
• Vidya V. Menon, Egemen Foto, Y. Sheena Mary, Esin Karatas, C. Yohannan Panicker, Gözde Yalcin, Stevan Armaković, Sanja J. Armaković, C. Van Alsenoy, and Ilkay Yildiz, “Vibrational Spectroscopic Analysis, Molecular Dynamic Simulations and Molecular Docking Study of 5-Nitro-2-Phenoxymethyl Benzimidazole,” Journal of Molecular Structure 1129 (2017): 86–97.
   Web of Science ®Google Scholar
• S. Muthu, E. Elamurugu Porchelvi, M. Karabacak, A. M. Asiri, S. Sushmita, and S. Swathi, “Synthesis, Structure, Spectroscopic Studies (FT-IR, FT-Raman, and UV), Normal Coordinate, NBO and NLO Analysis of Salicylaldehyde p-Chlorophenyllthiosemicarbazone,” Journal of Molecular Structure 1081 (2015): 400–12.
   Web of Science ®Google Scholar
• B. Chandralekha, Hemamalini Rajagopal, S. Muthu, and Fathima Rizwana B, “Quantum Mechanical, Spectroscopic and Molecular Docking Studies of N-[-4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide,” Chemical Data Collections 19 (2019): 100183.
   Google Scholar
• L. G. Wade (Ed.). Advanced Organic Chemistry, 4th ed. (New York: Wiley,1992), 723.
   Google Scholar
• Cigdem Karabacak Atay, Tahir Tilki, and Bulent Dede, “Design, and Synthesis of Novel Ribofuranose Nucleoside Analogous as Antiproliferative Agents: A Molecular Docking and DFT Study,” Journal of Molecular Liquids 269 (2018): 315–26.
   Web of Science ®Google Scholar
• T. Lu and F. Chen, “Multiwfn: A Multifunctional Wavefunction Analyzer “,” Journal of Computational Chemistry 33, no. 5 (2012): 580–92.
   PubMed Web of Science ®Google Scholar
• Tayebeh Hosseinnejad and Soheyla Mahdavian, “Quantum Chemistry Study on Regioselectivity in the Ruthenium-Catalyzed Synthesis of 1,5-Disubstituted 1,2,3-Triazoles,” Computational and Theoretical Chemistry 1143 (2018): 29–35.
   Web of Science ®Google Scholar
• Houcine Ghalla, Noureddine Issaoui, Fehmi Bardak, and Ahmet Atac, “Intermolecular Interactions and Molecular Docking Investigations on 4-Methoxybenzaldehyde,” Computational Materials Science 149 (2018): 291–300.
   Web of Science ®Google Scholar
• P. Shyam Vinod Kumar, V. Raghavendra, and V. Subramanian, “Bader’s Theory of Atoms in Molecules (AIM) and Its Application to Chemical Bonding,” Journal of Chemical Sciences 128, no. 10 (2016): 1527–36.
   Web of Science ®Google Scholar
• E. E. Porchelvi and S. Muthu, “Vibrational Spectra, Molecular Structure, Natural Bond Orbital, First-Order Hyperpolarizability, Thermodynamic Analysis and Normal Coordinate Analysis of Salicylaldehyde p-Methylphenylthiosemicarbazone by Density Functional Method,” Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy 134 (2015): 453–64.
   PubMed Web of Science ®Google Scholar
• S. Muthu and A. Prabhakaran, “Vibrational Spectroscopic Study and NBO Analysis on Tranexamic Acid Using DFT Method,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 129 (2014): 184–92.
   PubMed Web of Science ®Google Scholar
• P. Rajesh, S. Gunasekaran, A. Manikandan, and T. Gnanasambandan, “Structural, Spectral Analysis of Ambroxol Using DFT Methods,” Journal of Molecular Structure 1144 (2017): 379–88.
   Web of Science ®Google Scholar
• M. C. Sreenath, I. Hubert Joe, and V. K. Rastogi, “Reverse Saturable Absorption the Behavior of Disodium 8-Hydroxy-5,7-Dinitro-2-Naphthalene Sulfonate Hydrate for Nonlinear Optical Calculations,” Journal of Molecular Structure 1180 (2019): 363–77.
   Web of Science ®Google Scholar
• S. Muthu and S. Renuga, “Vibrational Spectra and Normal Coordinate Analysis of 2-Hydroxy-3-(2-Methoxyphenoxy)Propyl Carbamate,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 132 (2014): 313–25.
   PubMed Web of Science ®Google Scholar
• Ivaylo Tankov and Rumyana Yankova, “Hirshfeld Surface, DFT Vibrational (FT-IR) and Electronic (UV–Vis) Studies on 4-Amino-1H-1,2,4-Triazolium Nitrate,” Journal of Molecular Structure 1179 (2019): 581–92.
   Web of Science ®Google Scholar
• Kharia M. Al-Ahmary, Moustafa M. Habeeb, and Areej H. Al-Obidan, “Charge Transfer Complex Between 2,3-Diaminopyridine with Chloranilic Acid. Synthesis, Characterization and DFT, TD-DFT Computational Studies,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 196 (2018): 247–55.
   PubMed Web of Science ®Google Scholar
• Khairia M. Al-Ahmary, Moustafa M. Habeeb, and Safaa H. Aljahdali, “Synthesis, Spectroscopic Studies and DFT/PCM Calculations of Molecular Structure, Spectroscopic Characterization and NBO of Charge-Transfer Complex Between 5-Amino-1,3-Dimethyl Pyrazole (5-ADMP) with Chloranilic Acid (CLA) in Different Solvents,” Journal of Molecular Liquids 277 (2019): 453–70.
   Web of Science ®Google Scholar
• Gokhan Dikmen and Deniz Hur, “Palladium (II) Complex: Synthesis, Spectroscopic Studies, and DFT Calculations,” Chemical Physics Letters 716 (2019): 49–60.
   Web of Science ®Google Scholar
• K. Sarojini, H. Krishnan, C. C. Kanakam, and S. Muthu, “Synthesis, X-Ray Structural, Characterization, NBO and HOMO–LUMO Analysis Using DFT Study of 4-Methyl-N-(Naphthalene-1-yl)Benzene Sulfonamide,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 96 (2012): 657–67.
   PubMed Web of Science ®Google Scholar
• M Habib Rahuman, S. Muthu, B. R. Raajaraman, M. Raja, and H. Umamahesvari, “Investigations on 2-(4-Cyanophenylamino) Acetic Acid by FT-IR, FT-Raman, NMR and UV–Vis Spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui Function) and Molecular Docking Studies,” Heliyon 6, no. 9 (2020): e0497.
   Web of Science ®Google Scholar
• Cemile Bardak, Ahmet Atac, and Fehmi Bardak, “Effect of the External Electric Field on the Electronic Structure, Spectroscopic Features, NLO Properties and Interionic Interactions in Ionic Liquids: A DFT Approach,” Journal of Molecular Liquids 273 (2019): 314–25.
   Web of Science ®Google Scholar
• J. Sherin Percy Prema Leela, R. Hemamalini, S. Muthu, and Abdulaziz A. Al-Saadi, “Spectroscopic Investigation (FTIR Spectrum), NBO, HOMO–LUMO energies, NLO and Thermodynamic Properties of 8-Methyl-N-Vanillyl-6-Nonenamideby DFT Methods,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 146 (2015): 177–86.
   PubMed Web of Science ®Google Scholar
• Veeraragavan Vijayakumar, Arunachalam Prabakaran, Narayanaswamy Radhakrishnan, Sambanthan Muthu, Chidambaram Ramesh Kumar, and E. Isac Paulraj, “Synthesis, Characterization, Spectroscopic Studies, DFT and Molecular Docking Analysis of N4, N4′-Dibutyl-3,3′-Diaminobenzidine,” Journal of Molecular Structure 1179 (2019): 325–35.
   Web of Science ®Google Scholar
• Martin Kuentz and Georgios Imanidis, “In Silico Prediction of the Solubility Advantage for Amorphous Drugs – Are There Property-Based Rules for Drug Discovery and Early Pharmaceutical Development?,” European Journal of Pharmaceutical Sciences: Official Journal of the European Federation for Pharmaceutical Sciences 48, no. 3 (2013): 554–62.
   PubMed Web of Science ®Google Scholar
• B. Sureshkumar, Y. Sheena Mary, K. S. Resmi, S. Suma, Stevan Armaković, Sanja J. Armaković, C. Van Alsenoy, B. Narayana, and D. Sobhana, “Spectroscopic Characterization of Hydroxyquinoline Derivatives with Bromine and Iodine Atoms and Theoretical Investigations by DFT Calculations, MD Simulations, and Molecular Docking Studies,” Journal of Molecular Structure 1167 (2018): 95–106.
   Web of Science ®Google Scholar
• S. Sevvanthi, S. Muthu, and M. Raja, “Molecular Docking, Vibrational Spectroscopic Studies of (RS)-2-(Tert-Butylamino)-1-(3-Chlorophenyl)Propane-1-One: A Potential Adrenaline Uptake Inhibitor,” Journal of Molecular Structure 1173 (2018): 251–60.
   Web of Science ®Google Scholar
• Rajesh Kumar Goel, Damanpreet Singh, Alexey Lagunin, and Vladimir Poroikov, “PASS-Assisted Exploration of the New Therapeutic Potential of Natural Products,” Medicinal Chemistry Research 20, no. 9 (2011): 1509–14.
   Web of Science ®Google Scholar
• Saul Jaime-Figueroa, Javier De Vicente, Johannes Hermann, Alam Jahangir, Sue Jin, Andreas Kuglstatter, Stephen M. Lynch, John Menke, Linghao Niu, Vaishali Patel, et al. “Discovery of a Series of Novel 5H-Pyrrolo[2,3-b]Pyrazine-2-Phenyl Ethers, as Potent JAK3 Kinase Inhibitors,” Bioorganic & Medicinal Chemistry Letters 23, no. 9 (2013): 2522–6.
   PubMed Web of Science ®Google Scholar
• Christopher G. Bunick, Richard B. Presland, Owen T. Lawrence, David J. Pearton, Leonard M. Milstone, and Thomas A. Steitz, “Crystal Structure of Human Profilaggrin S100 Domain and Identification of Target Proteins Annexin II, Stratifin and HSP27,” The Journal of Investigative Dermatology 135, no. 7 (2015): 1801–9.
   PubMed Web of Science ®Google Scholar
• Fransisco Carrascoza, Snezana Zaric, and Radu Silaghi-Dumitrescu, “Computational Study of Protein Secondary Structure Elements: Ramachandran Plots Revisited,” Journal of Molecular Graphics & Modelling 50 (2014): 125–33.
   PubMed Web of Science ®Google Scholar
• B. R. Raajaraman, N. R. Sheela, and S. Muthu, “Spectroscopic, Quantum Computational and Molecular Docking Studies on 1-Phenylcyclopentane Carboxylic Acid,” Computational Biology and Chemistry 82 (2019): 44–56.
   PubMed Web of Science ®Google Scholar