Quantum Chemical Evaluation on the Structure, Spectroscopic, QSAR Modeling and Topological Insight of Nuarimol

References

• Nidhi Agarwal, Pratibha Srivastava, Sandeep K. Raghuwanshi, D.N. Upadhyay, Sudhir Sinha, P.K. Shukla, and Vishnu Ji Ram, “Chloropyrimidines as a New Class of Antimicrobial Agents,” Bioorganic & Medicinal Chemistry 10, no. 4 (2002): 869–874. doi:10.1016/s0968-0896(01)00374-1
   PubMed Web of Science ®Google Scholar
• P. Sharma, N. Rane, and V.K. Gurram, “Synthesis and QSAR Studies of Pyrimido [4,5-d] Pyrimidine-2,5-Dione Derivatives as Potential Antimicrobial Agents,” Bioorganic & Medicinal Chemistry Letters 14, no. 16 (2004): 4185–4190. doi:10.1016/j.bmcl.2004.06.014
   PubMed Web of Science ®Google Scholar
• O. Prakash, V. Bhardwaj, R. Kumar, P. Tyagi, and K.R. Aneja, “Organoiodine (III) Mediated Synthesis of 3-Aryl/Hetryl-5,7-Dimethyl-1,2,4- Triazolo[4,3-a] Pyrimidines as Antibacterial Agents,” European Journal of Medicinal Chemistry 39, no. 12 (2004): 1073–1077. doi:10.1016/j.ejmech.2004.06.011.
   PubMed Web of Science ®Google Scholar
• M. Botta, M. Artico, S. Massa, A. Gambacorta, M.E. Marongiu, A. Pani, and P. La Colla, “Synthesis, Antimicrobial and Antiviral Activities of Isotrimethoprim and Some Related Derivatives,” European Journal of Medicinal Chemistry 27, no. 3 (1992): 251–257. doi:10.1016/0223-5234(92)90009-P
   Web of Science ®Google Scholar
• L. Sun, J. Wu, L. Zhang, M. Luo, and D. Sun, “Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives,” Molecules 16, no. 7 (2011): 5618–5628. doi:10.3390/molecules16075618.
   Web of Science ®Google Scholar
• M. Albratty, and H.A. Alhazmi, “Novel Pyridine and Pyrimidine Derivatives as Promising Anticancer Agents: A Review,” Arabian Journal of Chemistry King Chemistry 15, no. 6 (2022): 103846. doi:10.1016/j.arabjc.2022.103846.
   Web of Science ®Google Scholar
• B. Tylinska, B. Wiatrak, Z. Czyznikowska, A. Ciesla-Niechwiadowicz, E. Gebarowska, and A. Janicka-Klos, " “Novel Pyrimidine Derivatives as Potential Anticancer Agents: Synthesis, Biological Evaluation and Molecular Docking Study,” International Journal of Molecular Sciences 22, no. 8 (2021): 1-17. doi:10.3390/ijms22083825
   Web of Science ®Google Scholar
• Ke-Jian Li, Ren-Yu Qu, Yu-Chao Liu, Jing-Fang Yang, Ponnam Devendar, Qiong Chen, Cong-Wei Niu, Zhen Xi, and Guang-Fu Yang, “Design, Synthesis, and Herbicidal Activity of Pyrimidine-Biphenyl Hybrids as Novel Acetohydroxyacid Synthase Inhibitors,” Journal of Agricultural and Food Chemistry 66, no. 15 (2018): 3773–3782. doi:10.1021/acs.jafc.8b00665.
   PubMed Web of Science ®Google Scholar
• Fikret Demirci, Murat Muştu, M.Bora Kaydan, and Selma Ülgentürk, “Effects of Some Fungicides on Isaria Farinosa, and in Vitro Growth and Infection Rate on Planococcus Citri,” Phytoparasitica 39, no. 4 (2011): 353–360. doi:10.1007/s12600-011-0168-2.
   Web of Science ®Google Scholar
• Martine Keenan, Michael J. Abbott, Paul W. Alexander, Tanya Armstrong, Wayne M. Best, Bradley Berven, Adriana Botero, Jason H. Chaplin, Susan A. Charman, Eric Chatelain, et al. “Analogues of Fenarimol Are Potent Inhibitors of trypanosoma cruzi and Are Efficacious in a Murine Model of Chagas Disease,” Journal of Medicinal Chemistry 55, no. 9 (2012): 4189–4204. doi:10.1021/jm2015809
   PubMed Web of Science ®Google Scholar
• Martine Keenan, Jason H. Chaplin, Paul W. Alexander, Michael J. Abbott, Wayne M. Best, Andrea Khong, Adriana Botero, Catherine Perez, Scott Cornwall, R.Andrew Thompson, et al. “Two Analogues of Fenarimol Show Curative Activity in an Experimental Model of Chagas Disease,” Journal of Medicinal Chemistry 56, no. 24 (2013): 10158–10170. doi:10.1021/jm401610c.
   PubMed Web of Science ®Google Scholar
• G. Kang, J. Kim, H. Park, and T.H. Kim, “Crystal Structure of Nuarimol," Acta Crystallographica Section E,” Crystallographic Communications International Union of Crystallography 71 (2015): 0586–0587. doi:10.1107/S2056989015013493
   Google Scholar
• V. Narayan, H.N. Mishra, O. Prasad, and L. Sinha, “Electronic Structure, Electric Moments and Vibrational Analysis of 5-Nitro-2-Furaldehyde Semicarbazone: A D.F.T. study,” Computational and Theoretical Chemistry Elsevier Chemistry 973, no. 1-3 (2011): 20–27. doi:10.1016/j.comptc.2011.06.023
   Web of Science ®Google Scholar
• M. Muthukkumar, T. Bhuvaneswari, G. Venkatesh, C. Kamal, P. Vennila, S. Armakovic, S.J. Armakovic, Y.S. Mary, and C.Y. Panicker, “Synthesis, Characterization and Computational Studies of Semicarbazide Derivative,” Journal of Molecular Liquids Elsevier Liquids 272, no. 2018 (2018): 481–495. doi:10.1016/j.molliq.2018.09.123.
   Google Scholar
• S.M. Hiremath, A.S. Patil, C.S. Hiremath, M. Basangouda, S.S. Khemalapure, N.R. Patil, S.B. Radder, S.J. Armakovic, and S. Armakovic, “Structural, Spectroscopic Characterization of 2-(5-Methyl-1-Benzofuran-3-yl) Acetic Acid in Monomer, Dimer and Identification of Specific Reactive, Drug Likeness Properties: Experimental and Computational Study,” Journal of Molecular Structure 1178 (2019): 1–17. doi:10.1016/j.molstruc.2018.10.007.
   Web of Science ®Google Scholar
• P.K. Murthy, V. Suneetha, S. Armakovic, S.J. Armakovic, P.A. Suchetan, L. Giri, and R.S. Rao, " “Synthesis, Characterization and Computational Study of the Newly Synthetized Sulfonamide Molecule,” Journal of Molecular Structure 1153 (2018): 212–229. doi:10.1016/j.molstruc.2017.10.028.
   Web of Science ®Google Scholar
• A.D. Becke, “Density-Functional Thermochemistry. III. The Role of Exact Exchange,” The Journal of Chemical Physics 98, no. 7 (1993): 5648–5652. doi:10.1063/1.464913
   Web of Science ®Google Scholar
• C. Lee, W. Yang, and R.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): 785–789. doi:10.1103/physrevb.37.785.
   PubMed Web of Science ®Google Scholar
• R. Krishnan, J.S. Binkley, R. Seeger, and J.A. Pople, “Self‐Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions,” The Journal of Chemical Physics 72, no. 1 (1980): 650–654. doi:10.1063/1.438955
   Web of Science ®Google Scholar
• M.J. Frisch, G.W. Trucks, H.B. Schlegel, B.M.M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, H.P.H.G.A. Petersson, H. Nakatsuji, M. Caricato, et al. Gaussian 09, Revision A. 02 (Wallingford, CT: Gaussian Inc., 2009).
   Google Scholar
• T. Sundius, “Scaling of Ab Initio Force Fields by MOLVIB,” Vibrational Spectroscopy 29, no. 1–2 (2002): 89–95. doi:10.1016/S0924-2031(01)00189-8.
   Web of Science ®Google Scholar
• T. Yanai, D.P. Tew, and N.C. Handy, “A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP,”) ,"Chemical Physics Letters 393, no. 1-3 (2004): 51–57. doi:10.1016/j.cplett.2004.06.011.
   Web of Science ®Google Scholar
• Noel M. O’Boyle, Adam L. Tenderholt, and Karol M. Langner, “Software News and Updates Cclib: A Library for Package-Independent Computational Chemistry Algorithms,” Journal of Computational Chemistry 29, no. 5 (2008): 839–845. doi:10.1002/jcc.20823
   PubMed Web of Science ®Google Scholar
• E.D. Glendening, C.R. Landis, and F. Weinhold, “Natural Bond Orbital Methods,” WIREs Computational Molecular Science 2, no. 1 (2012): 1–42. doi:10.1002/wcms.51.
   Google Scholar
• R. Dennington, T. Keith, and J. Millam, GaussView, Version 4.1. 2, Semichem Inc, Shawnee Mission, KS (2007).
   Google Scholar
• T. Lu, and F. Chen, “Multiwfn: A Multifunctional Wavefunction Analyzer,” Journal of Computational Chemistry 33, no. 5 (2012): 580–592. doi:10.1002/jcc.22885.
   PubMed Web of Science ®Google Scholar
• W. Humphrey, A. Dalke, and K. Schulten, “VMD: Visual Molecular Dynamics,” Journal of Molecular Graphics 14, no. 1 (1996): 33–38. doi:10.1016/0263-7855(96)00018-5
   PubMedGoogle Scholar
• M.J. Turner, J.J. Mckinnon, S. Wolff, D.J. Grimwood, P.R. Spackman, D. Jayatilaka, and M.A. Spackman, CrystalExplorer17 (Perth: The University of Western Australia, 2017).
   Google Scholar
• P. Gramatica, N. Chirico, E. Papa, S. Cassani, and S. Kovarich, “QSARINS: A New Software for the Development, Analysis, and Validation of QSAR MLR Models,” Journal of Computational Chemistry 34, no. 24 (2013): 2121–2132. doi:10.1002/jcc.23361.
   Web of Science ®Google Scholar
• O. Trott, and A.J. Olson, “AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization and Multithreading,” Journal of Computational Chemistry 31, no. 2 (2010): 455–461. doi:10.1002/jcc.21334
   PubMed Web of Science ®Google Scholar
• G. Keresztury, S. Holly, G. Besenyei, J. Varga, A. Wang, and J.R. Durig, “Vibrational Spectra of monothiocarbamates-II. IR and Raman Spectra, Vibrational Assignment, Conformational Analysis and ab Initio Calculations of S-methyl-N,N-Dimethylthiocarbamate,” Spectrochimica Acta Part A: Molecular Spectroscopy 49, no. 13-14 (1993): 2007–2026. doi:10.1016/S0584-8539(09)91012-1
   Web of Science ®Google Scholar
• G. Keresztury, Raman Spectroscopy: Theory in Hand Book of Vibrational Spectroscopy, John Wiley &Sons Ltd, New York, (2006): 71–87. doi:10.1002/9780470027325.s0109
   Google Scholar
• G.P. Sheeja Mol, D. Aruldhas, I. Hubert Joe, S. Balachandran, A. Ronaldo Anuf, Jesby George, and Anuroopa G. Nadh, “Structural Activity, Fungicidal Activity and Molecular Dynamics Simulation of Certain Triphenyl Methyl Imidazole Derivatives by Experimental and Computational Spectroscopic Techniques,” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Elsevier Spectroscopy 212 (2019): 105–120. doi:10.1016/j.saa.2018.12.047.
   PubMed Web of Science ®Google Scholar
• S.J.J. Mary, M.U.M. Siddique, S. Pradhan, V. Jayaprakash, and C. James, “Quantum Chemical Insight into Molecular Structure, NBO Analysis of the Hydrogen-Bonded Interactions, Spectroscopic (FT–IR, FT–Raman), Drug Likeness and Molecular Docking of the Novel anti COVID-19 Molecule 2-[(4,6-Diaminopyrimidin-2-yl)Sulfanyl]-N-(4-Fluorophenyl) Acetamide- Dimer,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 244 (2021): 118825. doi:10.1016/j.saa.2020.118825.
   PubMed Web of Science ®Google Scholar
• H.M. Robert, D. Usha, M. Amalanathan, R.R.J. Geetha, and M.S.M. Mary, " “Vibrational Spectral, Density Functional Theory and Molecular Docking Analysis on 4-Nitrobenzohydrazide,” Journal of Molecular Structure 1223 (2021): 128948. doi:10.1016/j.molstruc.2020.128948.
   Web of Science ®Google Scholar
• J.D. Anban, C. James, J.S. Kumar, and S. Pradhan, “Molecular Structure, Electronic Properties and Drug-Likeness of Xylazine by Quantum Methods and Qsar Analysis,” SN Applied Sciences 2, no. 10 (2020): 1–11. doi:10.1007/s42452-020-03493-5.
   Web of Science ®Google Scholar
• J.D. Deephlin Tarika, X.D. Divya Dexlin, A. Rathika, A. Arun Kumar, D. Deva Jayanthi, and T. Joselin Beaula, “Impact of Protonation and Hydrogen Bonding Interactions on the Biological Properties of Antibacterial Compound 4-Dimethylaminopyridinium Salicylate Monohydrate: Correlation with Its Precursor Molecules,” Polycyclic Aromatic Compounds Taylor Compounds 42 (2022): 1–23. doi:10.1080/10406638.2022.2110904.
   Web of Science ®Google Scholar
• S.J. Jenepha Mary, S. Pradhan, and C. James, “Vibrational Spectroscopic Signatures, Effect of Rehybridization and Hyperconjugation on the Dimer Molecule of N–(4–Chlorophenyl)–2–[(4,6–di–Aminopyrimidin–2–yl) Sulfanyl] Acetamide- Quantum Computational Approach,” Spectroscopy Letters Taylor Letters 55, no. 7 (2022): 447–463. doi:10.1080/00387010.2022.2098339
   Web of Science ®Google Scholar
• J.D.D. Tarika, X.D.D. Dexlin, A. Arun Kumar, A. Rathika, D.D. Jayanthi, and T.J. Beaula, “Computational Insights on Charge Transfer and Non-Covalent Interactions of Antibacterial Compound 4-Dimethylaminopyridinium Pyridine-2-Carboxylate Pentahydrate,” Journal of Molecular Structure 1256 (2022): 132525. doi:10.1016/j.molstruc.2022.132525.
   Web of Science ®Google Scholar
• Gino Dj, Chinnasami Sidden, Rajesh Paulraj, H.Marshan Robert, and S. Ajitha, “Structural, Hirshfeld Surface Analysis, Third Order Non-Linear Optical and Molecular Modelling of Imidazolium Glutarate Single Crystals for Optical Applications,” Journal of Molecular Structure Elsevier Structure 1276 (2023): 134672. doi:10.1016/j.molstruc.2022.134672.
   Web of Science ®Google Scholar
• J.C. Monicka, and C. James, “Vibrational Spectra and Natural Bond Orbital Analysis of the Herbicidal Molecule 2(4-Chlorophenoxy)-2-Methyl Propionic Acid,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 78, no. 2 (2011): 718–725. doi:10.1016/j.saa.2010.12.001
   PubMed Web of Science ®Google Scholar
• J.D. Deephlin Tarika, A. Rathika, A. Arun Kumar, X.D. Divya Dexlin, D. Deva Jayanthi, and T. Joselin Beaula, “Consequence of Proton Transfer and Hydrogen Bonding Interactions on the Molecular, Vibrational and Biological Properties of the Novelly Synthesized Antibacterial Compound Bis-(4-Dimethylaminopyridinium) Bis-(3, 5-Dinitrobenzoate) Monohydrate Using DFT Study,” Journal of Molecular Structure Elsevier Structure 1261 (2022): 132914. doi:10.1016/j.molstruc.2022.132914.
   Web of Science ®Google Scholar
• O. Noureddine, S. Gatfaoui, S.A. Brandan, A. Sagaama, H. Marouani, and N. Issaoui, “Experimental and DFT Studies on the Molecular Structure, Spectroscopic Properties, and Molecular Docking of 4-Phenylpiperazine-1-Ium Dihydrogen Phosphate,” Journal of Molecular Structure 1207 (2020): 127762. doi:10.1016/j.molstruc.2020.127762.
   Web of Science ®Google Scholar
• A. Viji, V. Balachandran, S. Babiyana, B. Narayana, and V.V. Salian, “FT-IR and FT-Raman Investigation, Quantum Chemical Studies, Molecular Docking Study and Antimicrobial Activity Studies on Novel Bioactive Drug of 1-(2,4-Dichlorobenzyl)-3-[2-(3-(4-Chlorophenyl)-5-(4-(Propan-2-yl)Phenyl-4,5-Dihydro-1H-Pyrazol-1-yl]-4-Oxo-4,5-Dihydro-1,3-Thiazol-5(4H)-Ylidence]-2,3-Dihydro-1H-Indol-2-One,” Journal of Molecular Structure Elsevier Structure 1215 (2020): 128244. doi:10.1016/j.molstruc.2020.128244.
   Web of Science ®Google Scholar
• R.N. Singh, A. Kumar, R.K. Tiwari, P. Rawat, and V.P. Gupta, “A Combined Experimental and Quantum Chemical (DFT and AIM) Study on Molecular Structure, Spectroscopic Properties, NBO and Multiple Interaction Analysis in a Novel Ethyl 4-[2-(Carbamoyl)Hydrazinylidene]-3,5-Dimethyl-1H- Pyrrole-2-Carboxylate and Its Dimer,” Journal of Molecular Structure 1035 (2013): 427–440. doi:10.1016/j.molstruc.2012.11.059.
   Web of Science ®Google Scholar
• R. Konakanchi, K.P. Rao, G.N. Reddy, and J. Prashanth, “Zinc(II) Complex: Spectroscopic, Physicochemical Calculations, anti-Inflammatory and in Silico Molecular Docking Studies,” Journal of Molecular Structure Elsevier Structure 1263 (2022): 133070. doi:10.1016/j.molstruc.2022.133070.
   Web of Science ®Google Scholar
• G. Varsanyi, Vibrational Spectra of Benzene Derivatives (Budapest: Akademia Kiado, 1969), 141–393.
   Google Scholar
• P.R. Reddy, J. Prashanth, B. Prasanna, and B.V. Reddy, “Synthesis, Spectroscopic, and DFT Quantum Chemical Studies of 3- and 4-Pyridylacetonitriles,” Journal of Molecular Structure Elsevier Structure 1176 (2019): 447–460. doi:10.1016/j.molstruc.2018.08.061.
   Web of Science ®Google Scholar
• J. Priscilla, D. Arul Dhas, I. Hubert Joe, and S. Balachandran, “Experimental and Theoretical Spectroscopic Analysis, Hydrogen Bonding, Reduced Density Gradient and Antibacterial Activity Study on 2-Phenyl Quinoline Alkaloid,” Chemical Physics 536 (2020): 110827. doi:10.1016/j.chemphys.2020.110827.
   Web of Science ®Google Scholar
• J. Prashanth, R. Konakanchi, and B.V. Reddy, “Barrier Potentials, Molecular Structure, Force Filed Calculations and Quantum Chemical Studies of Some Bipyridine di-Carboxylic Acids Using the Experimental and Theoretical Using (DFT, IVP) Approach,” Molecular Simulation Taylor Simulation 45, no. 16 (2019): 1353–1383. doi:10.1080/08927022.2019.1634807.
   Web of Science ®Google Scholar
• C. Sivakumar, B. Revathi, V. Balachandran, B. Narayana, Vinutha V. Salian, N. Shanmugapriya, and K. Vanasundari, “Molecular Structure, Spectroscopic, Quantum Chemical, Topological, Molecular Docking and Antimicrobial Activity of 3-(4-Chlorophenyl)-5-[4-Propan-2-yl) Phenyl-4, 5-Dihydro-1H-Pyrazol-1-yl] (Pyridin-4-yl) Methanone,” Journal of Molecular Structure Elsevier Structure 1224 (2021): 129286. doi:10.1016/j.molstruc.2020.129286.
   Web of Science ®Google Scholar
• G. Socrates, Infrared Characteristic Group Frequencies, John Wiley and sons, New York, 1981.
   Google Scholar
• W. Abisha, D.A. Dhas, S. Balachandran, and I.H. Joe, “Molecular Structure, Spectroscopic Elucidation (FT-IR, FT-Raman, UV-Visible and NMR) with NBO, ELF, LOL, RDG, Fukui, Drug Likeness and Molecular Docking Analysis on Dimethomorph,” Polycyclic Aromatic Compounds Taylor Compounds 43, no. 5 (2023): 3988–4031. doi:10.1080/10406638.2022.2083195.
   Web of Science ®Google Scholar
• K. Ramaiah, K. Srishailam, K. Laxma Reddy, B.V. Reddy, and G. Ramana Rao, “Synthesis, Crystal and Molecular Structure, and Characterization of 2-((2-Aminopyridin-3-yl)Methylene)-N-Ethylhydrazinecarbothioamide Using Spectroscopic (1 H and 13 C NMR, FT-IR, FT-Raman, UV–Vis) and DFT Methods and Evaluation of Its Anticancer Activity,” Journal of Molecular Structure Elsevier Structure 1184 (2019): 405–417. doi:10.1016/j.molstruc.2019.02.060.
   Web of Science ®Google Scholar
• M. Sumithra, S. Jone Pradeepa, D. Tamilvendan, M.S. Boobalan, and N. Sundaraganesan, “Spectral (FT-IR, FT-Raman, NMR, UV–Vis), Electronic Structure (DFT, TD-DFT), and Molecular Docking Investigations on 1-((1H-Benzo[d]Imidazol-1-yl)Methyl)Urea – a Bioactive Mannich Base System,” Chemical Physics Letters Elsevier Letters 806 (2022): 140047. doi:10.1016/j.cplett.2022.140047.
   Web of Science ®Google Scholar
• S. Slassi, M. Aarjane, and A. Amine, “Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV-Vis), DFT Study, Antibacterial and Antioxidant in Vitro Investigations of 4,6-Bis((E)-1-((3-(1H-Imidazol-1-yl) Propyl) Imino) Ethyl) Benzene-1,3-Diol,” Journal of Molecular Structure Elsevier Structure 1255 (2022): 132457. doi:10.1016/j.molstruc.2022.132457.
   Web of Science ®Google Scholar
• S. Armakovic, and S.J. Armakovic, “Atomistica.online – Web Application for Generating Input Files for ORCA Molecular Modelling Package Made with the Anvil Platform,” Molecular Simulation 49 (2022): 1–7. doi:10.1080/08927022.2022.2126865
   Web of Science ®Google Scholar
• T.N. Lohith, S. Shamanth, M.A. Sridhar, K. Mantelingu, and N.K. Lokanath, “Synthesis, Molecular Structure, Hirshfeld Surface, Energy Framework and DFT Studies of 1, 3, 4 Oxadiazole Derivative,” Journal of Molecular Structure Elsevier Structure 1252 (2022): 132203. doi:10.1016/j.molstruc.2021.132203.
   Web of Science ®Google Scholar
• K. Benbouguerra, N. Chafai, S. Chafaa, Y.I. Touahria, and H. Tlidjane, “New α-Hydrazinophosphonic Acid: Synthesis, Characterization, DFT Study and in Silico Prediction of Its Potential Inhibition of SARS-CoV-2 Main Protease,” Journal of Molecular Structure 1239 (2021): 130480. doi:10.1016/j.molstruc.2021.130480.
   PubMed Web of Science ®Google Scholar
• R. Konakanchi, P. Jyothi, and L.R. Kotha, “Investigation of Structures, FTIR, FT-Raman, in Vivo anti-Inflammatory, Molecular Docking and Molecular Characteristics of 2-Amino-3-Pyridine Carboxaldehyde and Its Copper(II) Complex Using Experimental and Theoretical Approach,” Polycyclic Aromatic Compounds Taylor Compounds 42, no. 1 (2022): 226–248. doi:10.1080/10406638.2020.1725899
   Web of Science ®Google Scholar
• V. Balachandran, S. Lalitha, and S. Rajeswari, “Density Functional Theory, Comparative Vibrational Spectroscopic Studies, NBO, HOMO-LUMO Analyses and Thermodynamic Functions of N-(Bromomethyl) Phthalimide and N-(Chloromethyl)Phthalimide,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 91 (2012): 146–157. doi:10.1016/j.saa.2012.01.034.
   PubMed Web of Science ®Google Scholar
• Y.Sheena Mary, C.Yohannan Panicker, Thies Thiemann, Mariam Al-Azani, Abdulaziz A. Al-Saadi, C. Van Alsenoy, K. Raju, Javeed Ahmad War, and S.K. Srivastava, “Molecular Conformational Analysis, Vibrational Spectra, NBO, NLO Analysis and Molecular Docking Study of Bis[(E)-Anthranyl-9-Acrylic]Anhydride Based on Density Functional Theory Calculations,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 151 (2015): 350–359. doi:10.1016/j.saa.2015.06.075.
   PubMed Web of Science ®Google Scholar
• P. Manjusha, J.C. Prasana, S. Muthu, and B.F. Rizwana, “Spectroscopic Elucidation (FT-IR, FT-Raman and UV-Visible) with NBO, NLO, ELF, LOL, Drug Likeness and Molecular Docking Analysis on 1-(2-Ethylsulfonylethyl)-2-Methyl-5-Nitro-Imidazole: An Antiprotozoal Agent,” Computational Biology and Chemistry 88 (2020): 107330. 107330 doi:10.1016/j.compbiolchem.2020.107330
   PubMed Web of Science ®Google Scholar
• R.N. Asha, V.V. Murugan, P.P. Matheswari, S. Kumaresan, N. Bhuvanesh, and, and B.R.D. Nayagam, “Cocrystallization of 2,4-Diamino-6-Phenyl-1,3,5-Triazine with β-(Phenylthio)Propionic Acid: Crystal Structure, Hirshfeld Surface, DFT Studies and Molecular Docking,” Chemical Data Collections Elsevier Collections 29 (2020): 100520. doi:10.1016/j.cdc.2020.100520.
   Google Scholar
• N. Suma, D. Aruldhas, I.H. Joe, B.S.A. Sasi, A.R. Anuf, G.P.S. Mol, S. Balachandran, and J. George, " “Spectroscopic and Molecular Structure Investigation of Propachlor Herbicide: A Combined Experimental and Theoretical Study,” Journal of Molecular Structure Elsevier Structure 1221 (2020): 128866. doi:10.1016/j.molstruc.2020.128866.
   Web of Science ®Google Scholar
• D.E V. Pires, T.L. Blundell, and D.B. Ascher, “pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures,” Journal of Medicinal Chemistry 58, no. 9 (2015): 4066–4072. doi:10.1021/acs.jmedchem.5b00104.
   PubMed Web of Science ®Google Scholar
• N. Nahed El-Sayed, T.M. Al-Otaibi, M. Alonazi, H.V. Masand, A. Barakat, M. Zainab Almarhoon, and A.B. Bacha, “Synthesis and Characterization of Some New Quinoxalin-2 (1H) One and 2-Methyl-3H-Quinazolin-4-One Derivatives Targeting the Onset and Progression of CRC with SRA, Molecular Docking, and ADMET Analyses,” Molecules 26, no. 21 (2021): 3121. doi:10.3390/molecules26113121
   PubMedGoogle Scholar
• J. Kirchmair, A.H. Goller, D. Lang, J. Kunze, B. Testa, I.D. Wilson, R.C. Glen, and G. Schneider, “Predicting Drug Metabolism: Experiment and/or Computation,” Nature Reviews. Drug Discovery 14, no. 6 (2015): 387–404. doi:10.1038/nrd4581.
   PubMed Web of Science ®Google Scholar
• A. Garrido, A. Lepailleur, S.M. Mignani, P. Dallemagne, and C. Rochais, “hERG Toxicity Assessment: Useful Guidelines for Drug Design,” European Journal of Medicinal Chemistry 195 (2020): 112290. doi:10.1016/j.ejmech.2020.112290.
   PubMed Web of Science ®Google Scholar
• M. Govindammal, M. Prasath, S. Kamaraj, S. Muthu, and M. Selvapandiyan, “Exploring the Molecular Structure, Vibrational Spectroscopic, Quantum Chemical Calculation and Molecular Docking Studies of Curcumin : A Potential PI3K/AKT Uptake Inhibitor,” Heliyon 7, no. 4 (2021): e06646. doi:10.1016/j.heliyon.2021.e06646.
   PubMed Web of Science ®Google Scholar
• C.A. Lipinski, “Lead- and Drug-like Compounds: The Rule-of-Five Revolution,” Drug Discovery Today. Technologies 1, no. 4 (2004): 337–341. doi:10.1016/j.ddtec.2004.11.007.
   PubMedGoogle Scholar
• David C. Rees, Miles Congreve, Christopher W. Murray, and Robin Carr, “Fragment-Based Lead Discovery,” Nature Reviews. Drug Discovery 3, no. 8 (2004): 660–672. doi:10.1038/nrd1467
   PubMed Web of Science ®Google Scholar
• A.L. Christopher, F. Lombardo, and W. Beryl Dominy, “Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings,” Adv. Drug. Del. Rev 23, no. 1–3 (1997): 3–25. doi:10.1016/S0169-409X(96)00423-1
   Web of Science ®Google Scholar
• A. Daina, O. Michielin, and V. Zoete, “SwissADME: A Free Web Tool to Evaluate Pharmacokinetics, Drug-Likeness and Medicinal Chemistry Friendliness of Small Molecules,” Scientific Reports 7 (2017): 42717. doi:10.1038/srep42717.
   PubMed Web of Science ®Google Scholar
• A. Gaulton, L.J. Bellis, A.P. Bento, J. Chambers, M. Davies, A. Hersey, Y. Light, S. McGlinchey, D. Michalovich, B. Al-Lazikani, et al. “ChEMBL: A Large-Scale Bioactivity Database for Drug Discovery,” Nucleic Acids Research 40, no. Database issue (2012): D1100–07. doi:10.1093/nar/gkr777
   PubMed Web of Science ®Google Scholar
• C.Y. Wei, “PaDEL-Descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints,” Journal of Computational Chemistry 32 (2011): 1466–1474. doi:10.1002/jcc.21707.
   PubMed Web of Science ®Google Scholar
• J. Klekota, and F.P. Roth, “Chemical Substructures That Enrich for Biological Activity,” Bioinformatics (Oxford, England) 24, no. 21 (2008): 2518–2525. doi:10.1093/bioinformatics/btn479.
   PubMed Web of Science ®Google Scholar
• R. Todeschini, and V. Consonni, Molecular Descriptors for Chemoinformatics, Wiley-VCH, Weinheim (2009).
   Google Scholar
• V.H. Masand, N.N.E. El-Sayed, M.U. Bambole, V.R. Patil, and S.D. Thakur, “Multiple Quantitative Structure-Activity Relationships (QSARs) Analysis for Orally Active Trypanocidal N-Myristoyltransferase Inhibitors,” Journal of Molecular Structure 1175 (2019): 481–487. doi:10.1016/j.molstruc.2018.07.080.
   Web of Science ®Google Scholar
• A.A. Ishola, O. Adedirin, T. Joshi, and S. Chandra, “QSAR Modeling and Pharmacoinformatics of SARS Coronavirus 3C-like Protease Inhibitors,” Computers in Biology and Medicine 134, no. 4 (2021): 104483. doi:10.1016/j.compbiomed.2021.104483.
   PubMedGoogle Scholar
• N. Ramalakshmi, P. Manimegalai, R.R. Bhandare, S. Arun Kumar, and A.B. Shaik, “2D-Quantitative Structure Activity Relationship (QSAR) Modeling, Docking Studies, Synthesis and in-Vitro Evaluation of 1,3,4-Thiadiazole Tethered Coumarin Derivatives as Antiproliferative Agents,” Journal of Saudi Chemical Society 25, no. 7 (2021): 101279. doi:10.1016/j.jscs.2021.101279.
   Web of Science ®Google Scholar
• A. Tropsha, “Best Practices for QSAR Model Development, Validation, and Exploitation,” Molecular Informatics 29, no. 6-7 (2010): 476–488. doi:10.1002/minf.201000061.
   PubMed Web of Science ®Google Scholar
• S.B. Olasupo, A. Uzairu, G.A. Shallangwa, and S. Uba, “Profiling the Antidepressant Properties of Phenyl Piperidine Derivatives as Inhibitors of Serotonin Transporter (SERT) via Cheminformatics Modeling, Molecular Docking and ADMET Predictions,” Scientific African Elsevier 9 (2020): e00517. doi:10.1016/j.sciaf.2020.e00517.
   Google Scholar
• M.M. Al Mogren, E. Zerroug, S. Belaidi, A. Benamor, and S.D.A. Al Harbi, “Molecular Structure, Drug Likeness and QSAR Modeling of 1,2-Diazole Derivatives as Inhibitors of Enoyl-Acyl Carrier Protein Reductase,” Journal of King Saud University - Science 32, no. 4 (2020): 2301–2310. doi:10.1016/j.jksus.2020.03.007.
   Web of Science ®Google Scholar
• T.Y. Hargrove, Z. Wawrzak, P.W. Alexander, J.H. Chaplin, M. Keenan, S.A. Charman, C.J. Perez, M.R. Waterman, E. Chatelain, and G.I. Lepesheva, “Complexes of trypanosoma cruzi Sterol 14α-Demethylase (CYP51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen Selectivity,” The Journal of Biological Chemistry 288, no. 44 (2013): 31602–31615. doi:10.1074/jbc.M113.497990
   PubMed Web of Science ®Google Scholar
• Laura Friggeri, Tatiana Y. Hargrove, Girish Rachakonda, Amanda D. Williams, Zdzislaw Wawrzak, Roberto Di Santo, Daniela De Vita, Michael R. Waterman, Silvano Tortorella, Fernando Villalta, et al. “Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma cruzi Sterol 14α-Demethylase: Two Regions of the Enzyme Molecule Potentiate Its Inhibition,” Journal of Medicinal Chemistry 57, no. 15 (2014): 6704–6717. doi:10.1021/jm500739f.
   PubMed Web of Science ®Google Scholar
• B. Fathima Rizwana, J.C. Prasana, C.S. Abraham, and S. Muthu, “Spectroscopic Investigation, Hirshfeld Surface Analysis and Molecular Docking Studies on anti-Viral Drug Entecavir,” Journal of Molecular Structure 1164 (2018): 447–458. doi:10.1016/j.molstruc.2018.03.090
   Web of Science ®Google Scholar