[1]
|
Gerwick, W.H. and Moore, B.S. (2012) Lessons from the Past and Charting the Future of Marine Natural Products Drug Discovery and Chemical Biology. Chemistry & Biology, 19, 85-98. https://doi.org/10.1016/j.chembiol.2011.12.014
|
[2]
|
Joseph, A. (2017) Investigating Seafloors and Oceans: From Mud Volcanoes to Giant Squid. Elsevier, Amsterdam.
https://doi.org/10.1016/B978-0-12-809357-3.00009-6
|
[3]
|
Cheung, R., Ng, T. and Wong, J. (2015) Marine Peptides: Bioactivities and Applications. Marine Drugs, 13, 4006-4043. https://doi.org/10.3390/md13074006
|
[4]
|
Mehbub, M., Lei, J., Franco, C. and Zhang, W. (2014) Marine Sponge Derived Natural Products between 2001 and 2010: Trends and Opportunities for Discovery of Bioactives. Marine Drugs, 12, 4539-4577. https://doi.org/10.3390/md12084539
|
[5]
|
Cragg, G.M. and Newman, D.J. (2013) Natural Products: A Continuing Source of Novel Drug Leads. Biochimica et Biophysica Acta (BBA)—General Subjects, 1830, 3670-3695. https://doi.org/10.1016/j.bbagen.2013.02.008
|
[6]
|
Pallela, R. (2016) Marine Sponges: Chemicobiological and Biomedical Applications. Springer, Berlin. https://doi.org/10.1007/978-81-322-2794-6
|
[7]
|
Sable, R., Parajuli, P. and Jois, S. (2017) Peptides, Peptidomimetics, and Polypeptides from Marine Sources: A Wealth of Natural Sources for Pharmaceutical Applications. Marine Drugs, 15, 124. https://doi.org/10.3390/md15040124
|
[8]
|
Agrawal, S., Adholeya, A. and Deshmukh, S.K. (2016) The Pharmacological Potential of Non-Ribosomal Peptides from Marine Sponge and Tunicates. Frontiers in Pharmacology, 7, 333. https://doi.org/10.3389/fphar.2016.00333
|
[9]
|
Kang, H., Choi, M.-C., Seo, C. and Park, Y. (2018) Therapeutic Properties and Biological Benefits of Marine-Derived Anticancer Peptides. International Journal of Molecular Sciences, 19, 919. https://doi.org/10.3390/ijms19030919
|
[10]
|
Martín, M.J., Coello, L., Fernández, R., Reyes, F., Rodríguez, A., Murcia, C., Garranzo, M., Mateo, C., Sánchez-Sancho, F., Bueno, S., de Eguilior, C., Francesch, A., Munt, S. and Cuevas, C. (2013) Isolation and First Total Synthesis of PM050489 and PM060184, Two New Marine Anticancer Compounds. Journal of the American Chemical Society, 135, 10164-10171. https://doi.org/10.1021/ja404578u
|
[11]
|
Pangestuti, R. and Kim, S.-K. (2017) Bioactive Peptide of Marine Origin for the Prevention and Treatment of Non-Communicable Diseases. Marine Drugs, 15, 67.
https://doi.org/10.3390/md15030067
|
[12]
|
Giordano, D., Costantini, M., Coppola, D., Lauritano, C., Núñez Pons, L., Ruocco, N., di Prisco, G., Ianora, A. and Verde, C. (2018) Chapter Five Biotechnological Applications of Bioactive Peptides from Marine Sources. In: Poole, R.K., Ed., Advances in Microbial Physiology, Vol. 73, Academic Press, Cambridge, 171-220.
https://doi.org/10.1016/bs.ampbs.2018.05.002
|
[13]
|
Kim, S.K. (2015) Handbook of Anticancer Drugs from Marine Origin. Springer International Publishing, Cham. https://doi.org/10.1007/978-3-319-07145-9
|
[14]
|
Parr, R. and Yang, W. (1989) Density-Functional Theory of Atoms and Molecules. Oxford University Press, New York.
|
[15]
|
Chermette, H. (1999) Chemical Reactivity Indexes in Density Functional Theory. Journal of Computational Chemistry, 20, 129-154.
https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A
|
[16]
|
Geerlings, P., Proft, F.D. and Langenaeker, W. (2003) Conceptual Density Functional Theory. Chemical Reviews, 103, 1793-1874.
https://doi.org/10.1021/cr990029p
|
[17]
|
Domingo, L.R., Pérez, P. and Sáez, J.A. (2013) Understanding the Local Reactivity in Polar Organic Reactions through Electrophilic and Nucleophilic Parr Functions. RSC Advances, 3, 1486-1494. https://doi.org/10.1039/C2RA22886F
|
[18]
|
Chamorro, E., Pérez, P. and Domingo, L.R. (2013) On the Nature of Parr Functions to Predict the Most Reactive Sites along Organic Polar Reactions. Chemical Physics Letters, 582, 141-143. https://doi.org/10.1016/j.cplett.2013.07.020
|
[19]
|
Frau, J., Hernández-Haro, N. and Glossman-Mitnik, D. (2017) Computational Prediction of the pKas of Small Peptides through Conceptual DFT Descriptors. Chemical Physics Letters, 671, 138-141. https://doi.org/10.1016/j.cplett.2017.01.038
|
[20]
|
Flores-Holguín, N., Frau, J. and Glossman-Mitnik, D. (2019) Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone. Computational Molecular Bioscience, 9, 41-47.
https://doi.org/10.4236/cmb.2019.92004
|
[21]
|
Flores-Holguín, N., Frau, J. and Glossman-Mitnik, D. (2019) Chemical Reactivity Properties and Bioactivity Scores of the Angiotensin II Vasoconstrictor Octapeptide. In: Stefaniu, A., Ed., Cheminformatics and Its Applications, IntechOpen, Rijeka, 1-8. https://doi.org/10.5772/intechopen.86736
|
[22]
|
Frau, J., Flores-Holguín, N. and Glossman-Mitnik, D. (2019) Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter. Computational Molecular Bioscience, 9, 13-26. https://doi.org/10.4236/cmb.2019.91002
|
[23]
|
Flores-Holguín, N., Frau, J. and Glossman-Mitnik, D. (2019) Conceptual DFT as a Chemoinformatics Tool for the Study of the Taltobulin Anticancer Peptide. BMC Research Notes, 12, Article No. 442. https://doi.org/10.1186/s13104-019-4478-7
|
[24]
|
Flores-Holguín, N., Frau, J. and Glossman-Mitnik, D. (2019) Chemical Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A-F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint. Computation, 7, 52. https://doi.org/10.3390/computation7030052
|
[25]
|
Flores-Holguín, N., Frau, J. and Glossman-Mitnik, D. (2019) Chemical Reactivity and Bioactivity Properties of the Phallotoxin Family of Fungal Peptides Based on Conceptual Peptidology and DFT Study. Heliyon, 5, e02335.
https://doi.org/10.1016/j.heliyon.2019.e02335
|
[26]
|
Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al. (2016) Gaussian 09 Revision E.01. Gaussian Inc., Wallingford.
|
[27]
|
Frau, J. and Glossman-Mitnik, D. (2018) Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT. Molecules, 23, 559.
https://doi.org/10.3390/molecules23030559
|
[28]
|
Frau, J. and Glossman-Mitnik, D. (2018) Conceptual DFT Study of the Local Chemical Reactivity of the Dilysyldipyrrolones A and B Intermediate Melanoidins. Theoretical Chemistry Accounts, 137, 67.
https://doi.org/10.1007/s00214-018-2244-x
|
[29]
|
Frau, J. and Glossman-Mitnik, D. (2018) Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative. Frontiers in Chemistry, 6, 136. https://doi.org/10.3389/fchem.2018.00136
|
[30]
|
Frau, J. and Glossman-Mitnik, D. (2018) Molecular Reactivity of Some Maillard Reaction Products Studied through Conceptual DFT. Contemporary Chemistry, 1, 1-14. https://doi.org/10.1155/2018/3172412
|
[31]
|
Frau, J. and Glossman-Mitnik, D. (2018) Computational Study of the Chemical Reactivity of the Blue-M1 Intermediate Melanoidin. Computational and Theoretical Chemistry, 1134, 22-29. https://doi.org/10.1016/j.comptc.2018.04.018
|
[32]
|
Frau, J. and Glossman-Mitnik, D. (2018) Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product. Chemical Science International Journal, 22, 1-14.
https://doi.org/10.9734/CSJI/2018/41452
|
[33]
|
Frau, J. and Glossman-Mitnik, D. (2018) Blue M2: An Intermediate Melanoidin Studied via Conceptual DFT. Journal of Molecular Modeling, 24, 1-13.
https://doi.org/10.1007/s00894-018-3673-0
|
[34]
|
Frau, J., Flores-Holguín, N. and Glossman-Mitnik, D. (2018) Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A-H Peptides of Marine Origin Studied by Means of Conceptual DFT. Marine Drugs, 16, 302. https://doi.org/10.3390/md16090302
|
[35]
|
Peverati, R. and Truhlar, D.G. (2012) Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics. Physical Chemistry Chemical Physics, 14, 16187-16191. https://doi.org/10.1039/c2cp42576a
|
[36]
|
Weigend, F. and Ahlrichs, R. (2005) Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy. Physical Chemistry Chemical Physics, 7, 3297-3305.
https://doi.org/10.1039/b508541a
|
[37]
|
Weigend, F. (2006) Accurate Coulomb-Fitting Basis Sets for H to R. Physical Chemistry Chemical Physics, 8, 1057-1065. https://doi.org/10.1039/b515623h
|
[38]
|
Marenich, A., Cramer, C. and Truhlar, D. (2009) Universal Solvation Model Based on Solute Electron Density and a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. Journal of Physical Chemistry B, 113, 6378-6396. https://doi.org/10.1021/jp810292n
|
[39]
|
Becke, A.D. (2016) Vertical Excitation Energies from the Adiabatic Connection. The Journal of Chemical Physics, 145, Article ID: 194107.
https://doi.org/10.1063/1.4967813
|
[40]
|
Baerends, E.J., Gritsenko, O.V. and van Meer, R. (2013) The Kohn-Sham Gap, the Fundamental Gap and the Optical Gap: The Physical Meaning of Occupied and Virtual Kohn-Sham Orbital Energies. Physical Chemistry Chemical Physics, 15, 16408-16425. https://doi.org/10.1039/c3cp52547c
|
[41]
|
van Meer, R., Gritsenko, O.V. and Baerends, E.J. (2014) Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations. Journal of Chemical Theory and Computation, 10, 4432-4441. https://doi.org/10.1021/ct500727c
|
[42]
|
Parr, R., Szentpaly, L. and Liu, S. (1999) Electrophilicity Index. Journal of the American Chemical Society, 121, 1922-1924. https://doi.org/10.1021/ja983494x
|
[43]
|
Gázquez, J.L., Cedillo, A. and Vela, A. (2007) Electrodonating and Electroaccepting Powers. Journal of Physical Chemistry A, 111, 1966-1970.
https://doi.org/10.1021/jp065459f
|
[44]
|
Chattaraj, P., Chakraborty, A. and Giri, S. (2009) Net Electrophilicity. Journal of Physical Chemistry A, 113, 10068-10074. https://doi.org/10.1021/jp904674x
|
[45]
|
Domingo, L.R., Ríos-Gutiérrez, M. and Pérez, P. (2016) Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules, 21, 748. https://doi.org/10.3390/molecules21060748
|
[46]
|
Domingo, L.R., Aurell, M., Pérez, P. and Contreras, R. (2002) Quantitative Characterization of the Global Electrophilicity Power of Common Diene/Dienophile Pairs in Diels-Alder Reactions. Tetrahedron, 58, 4417-4423.
https://doi.org/10.1016/S0040-4020(02)00410-6
|
[47]
|
Pérez, P., Domingo, L.R., Aurell, M.J. and Contreras, R. (2003) Quantitative Characterization of the Global Electrophilicity Pattern of Some Reagents Involved in 1,3-Dipolar Cycloaddition Reactions. Tetrahedron, 59, 3117-3125.
https://doi.org/10.1016/S0040-4020(03)00374-0
|
[48]
|
Domingo, L.R. and Sáez, J.A. (2009) Understanding the Mechanism of Polar Diels-Alder Reactions. Organic and Biomolecular Chemistry, 7, 3576-3583.
https://doi.org/10.1039/b909611f
|
[49]
|
Domingo, L.R. and Pérez, P. (2011) The Nucleophilicity N Index in Organic Chemistry. Organic and Biomolecular Chemistry, 9, 7168-7175.
https://doi.org/10.1039/c1ob05856h
|
[50]
|
Jaramillo, P., Domingo, L.R., Chamorro, E. and Pérez, P. (2008) A Further Exploration of a Nucleophilicity Index Based on the Gas-Phase Ionization Potentials. Journal of Molecular Structure: THEOCHEM, 865, 68-72.
https://doi.org/10.1016/j.theochem.2008.06.022
|
[51]
|
Morell, C., Grand, A. and Toro-Labbé, A. (2005) New Dual Descriptor for Chemical Reactivity. Journal of Physical Chemistry A, 109, 205-212.
https://doi.org/10.1021/jp046577a
|
[52]
|
Morell, C., Grand, A. and Toro-Labbé, A. (2006) Theoretical Support for Using the Δf(r) Descriptor. Chemical Physics Letters, 425, 342-346.
https://doi.org/10.1016/j.cplett.2006.05.003
|
[53]
|
Martínez-Araya, J.I. (2012) Revisiting Caffeate’s Capabilities as a Complexation Agent to Silver Cation in Mining Processes by Means of the Dual Descriptor—A Conceptual DFT Approach. Journal of Molecular Modeling, 18, 4299-4307.
https://doi.org/10.1007/s00894-012-1405-4
|
[54]
|
Martínez-Araya, J.I. (2012) Explaining Reaction Mechanisms Using the Dual Descriptor: A Complementary Tool to the Molecular Electrostatic Potential. Journal of Molecular Modeling, 19, 2715-2722. https://doi.org/10.1007/s00894-012-1520-2
|
[55]
|
Martínez-Araya, J.I. (2015) Why Is the Dual Descriptor a More Accurate Local Reactivity Descriptor than Fukui Functions? Journal of Mathematical Chemistry, 53, 451-465. https://doi.org/10.1007/s10910-014-0437-7
|
[56]
|
Lipinski, C., Lombardo, F., Dominy, B. and Feeney, P. (2001) Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Advanced Drug Delivery Reviews, 46, 3-26.
https://doi.org/10.1016/S0169-409X(00)00129-0
|
[57]
|
Leeson, P. (2012) Drug Discovery: Chemical Beauty Contest. Nature, 481, 455-456.
https://doi.org/10.1038/481455a
|