The Experts below are selected from a list of 29097 Experts worldwide ranked by ideXlab platform
Jorge Galvez - One of the best experts on this subject based on the ideXlab platform.
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what place does Molecular Topology have in today s drug discovery
Expert Opinion on Drug Discovery, 2020Co-Authors: Riccardo Zanni, Maria Galvezllompart, Ramon Garciadomenech, Jorge GalvezAbstract:Most methods in Molecular and drug design are currently based on physicochemical descriptors. However, Molecular Topology, which relies on topological descriptors, has also shown value for molecula...
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latest advances in Molecular Topology applications for drug discovery
Expert Opinion on Drug Discovery, 2015Co-Authors: Riccardo Zanni, Maria Galvezllompart, Ramon Garciadomenech, Jorge GalvezAbstract:Introduction: Molecular Topology (MT) has emerged in recent years as a powerful approach for the in silico generation of new drugs. In the last decade, its application has become more and more popular among the leading research groups in the field of quantitative structure–activity relationships (QSAR) and drug design. This has, in turn, contributed to the rapid development of new techniques and applications of MT in QSAR studies, as well as the introduction of new topological indices.Areas covered: This review collates the main innovative techniques in the field of MT and provides a description of the novel topological indices recently introduced, through an exhaustive recompilation of the most significant works carried out by the leading research groups in the field of drug design and discovery. The objective is to show the importance of MT methods combined with the effectiveness of the descriptors.Expert opinion: Recent years have witnessed a remarkable rise in QSAR methods based on MT and its applicat...
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Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and Molecular Topology.
Molecular Diversity, 2015Co-Authors: Ramón García-domenech, Riccardo Zanni, María Gálvez-llompart, Jorge GalvezAbstract:Multi-target QSAR is a novel approach that can predict simultaneously the activity of a given chemical compound on different pharmacological targets. In this work, we have used Molecular Topology and statistical tools such as multilinear regression analysis and artificial neural networks, to achieve a multi-target QSAR model capable to predict the antiprotozoal activity of a group of benzyl phenyl ether diamine derivatives. The activity was related to three parasites with a high prevalence rate in humans: Trypanosoma brucei rhodesiense, Plasmodium falciparum, and Leishmania donovani. The multi-target model showed a high regression coefficient ( $${R}^{2} = 0.9644$$ and $${R}^{2} = 0.9235$$ for training and test sets, respectively) and a low standard error of estimate (SEE = 0.279). Model validation was performed with an external test ( $${R}^{2} = 0.9001$$ ) and a randomization analysis. Finally, the model was applied to the search of potential new active compounds.
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basic concepts and applications of Molecular Topology to drug design
Advances in Mathematical Chemistry and Applications#R##N#Volume 1, 2015Co-Authors: Jorge Galvez, Maria Galvezllompart, Ramon GarciadomenechAbstract:This chapter deals with the use of Molecular Topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of Molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
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Molecular Topology as novel strategy for discovery of drugs with aβ lowering and anti aggregation dual activities for alzheimer s disease
PLOS ONE, 2014Co-Authors: Jun Wang, Jorge Galvez, David Land, Kenjiro Ono, Wei Zhao, Prashant Vempati, John W Steele, Alice Cheng, Masahito Yamada, Samara LevineAbstract:Background and Purpose In this study, we demonstrate the use of Molecular Topology (MT) in an Alzheimer’s disease (AD) drug discovery program. MT uses and expands upon the principles governing the Molecular connectivity theory of numerically characterizing Molecular structures, in the present case, active anti-AD drugs/agents, using topological descriptors to build models. Topological characterization has been shown to embody sufficient Molecular information to provide strong correlation to therapeutic efficacy.
Frank De Proft - One of the best experts on this subject based on the ideXlab platform.
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fingerprint of aromaticity and Molecular Topology on the photophysical properties of octaphyrins
Journal of Physical Chemistry C, 2019Co-Authors: Tatiana Woller, Frank De Proft, Paul Geerlings, Benoit Champagne, Mercedes AlonsoAbstract:Expanded porphyrins are currently recognized as the ideal test bed to explore the correlation between Molecular properties and (anti)aromaticity since they can adopt different π-conjugation topolog...
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fingerprint of aromaticity and Molecular Topology on the photophysical properties of octaphyrins
The Journal of Physical Chemistry, 2019Co-Authors: Tatiana Woller, Frank De Proft, Paul Geerlings, Benoit Champagne, Mercedes AlonsoAbstract:Expanded porphyrins are currently recognized as the ideal test bed to explore the correlation between Molecular properties and (anti)aromaticity since they can adopt different π-conjugation topologies and change easily the number of π-electrons along the conjugation pathway. From recent studies, aromaticity indeed emerges as the guiding concept to rationalize the spectroscopic features and the two-photon absorption cross sections in expanded porphyrins. However, from the theoretical point of view, the complex structure–property relationship between aromaticity, π-conjugation Topology, and photophysical properties is not fully understood yet. To unravel such structure–property relationships, we focused on octaphyrin(1.1.1.1.1.1.1.1) macrocycles since they are flexible enough to provide twisted-Huckel, Mobius, and Huckel untwisted topologies with distinct aromaticity character. In this work, the (anti)aromaticity of the different states was first quantified using different aromaticity criteria. Second, the fingerprints of aromaticity on UV/vis spectra were elucidated. Importantly, we found that the absorption spectra of certain antiaromatic Huckel structures are characterized by more intense absorption bands than its aromatic homologues, contrary to the general statement that antiaromatic expanded porphyrins exhibit significantly attenuated absorption bands compared to aromatic ones. Finally, the role of aromaticity and π-conjugation Topology on linear and nonlinear optical properties was scrutinized and our results pinpoint the importance of Molecular Topology and symmetry on the first and second hyperpolarizabilities. Overall, we demonstrate that expanded porphyrins upon Topology interconversions can act as efficient nonlinear optical switches.
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conformational control in 22 and 24 pentaphyrins 1 1 1 1 1 by meso substituents and their n fusion reaction
Journal of Organic Chemistry, 2013Co-Authors: Mercedes Alonso, Paul Geerlings, Frank De ProftAbstract:meso-Substituted pentaphyrins(1.1.1.1.1) were unexpectedly isolated as N-fused species under Rothemund-type conditions. The reaction mechanism is unknown at present, but the first example of a nonfused [22]pentaphyrin was reported in 2012. Here, the conformational preferences and N-fusion reaction of [22]- and [24]pentaphyrins have been investigated using density functional calculations, together with their aromaticity-Molecular Topology relationships. Two global minima are found for the unsubstituted [22]pentaphyrin corresponding to T0 and T04,D Huckel structures. Mobius transition states are located in the interconversion pathways with activation barriers of 27 kcal mol–1. Conversely, [24]pentaphyrin is able to switch between Huckel and Mobius conformers with very low activation barriers. However, nonfused [24]pentaphyrins are unstable and spontaneously undergo an N-fusion reaction driven by the strain release. On the contrary, nonfused [22]pentaphyrins could be isolated if a T04,D conformation is adopt...
Mercedes Alonso - One of the best experts on this subject based on the ideXlab platform.
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fingerprint of aromaticity and Molecular Topology on the photophysical properties of octaphyrins
Journal of Physical Chemistry C, 2019Co-Authors: Tatiana Woller, Frank De Proft, Paul Geerlings, Benoit Champagne, Mercedes AlonsoAbstract:Expanded porphyrins are currently recognized as the ideal test bed to explore the correlation between Molecular properties and (anti)aromaticity since they can adopt different π-conjugation topolog...
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fingerprint of aromaticity and Molecular Topology on the photophysical properties of octaphyrins
The Journal of Physical Chemistry, 2019Co-Authors: Tatiana Woller, Frank De Proft, Paul Geerlings, Benoit Champagne, Mercedes AlonsoAbstract:Expanded porphyrins are currently recognized as the ideal test bed to explore the correlation between Molecular properties and (anti)aromaticity since they can adopt different π-conjugation topologies and change easily the number of π-electrons along the conjugation pathway. From recent studies, aromaticity indeed emerges as the guiding concept to rationalize the spectroscopic features and the two-photon absorption cross sections in expanded porphyrins. However, from the theoretical point of view, the complex structure–property relationship between aromaticity, π-conjugation Topology, and photophysical properties is not fully understood yet. To unravel such structure–property relationships, we focused on octaphyrin(1.1.1.1.1.1.1.1) macrocycles since they are flexible enough to provide twisted-Huckel, Mobius, and Huckel untwisted topologies with distinct aromaticity character. In this work, the (anti)aromaticity of the different states was first quantified using different aromaticity criteria. Second, the fingerprints of aromaticity on UV/vis spectra were elucidated. Importantly, we found that the absorption spectra of certain antiaromatic Huckel structures are characterized by more intense absorption bands than its aromatic homologues, contrary to the general statement that antiaromatic expanded porphyrins exhibit significantly attenuated absorption bands compared to aromatic ones. Finally, the role of aromaticity and π-conjugation Topology on linear and nonlinear optical properties was scrutinized and our results pinpoint the importance of Molecular Topology and symmetry on the first and second hyperpolarizabilities. Overall, we demonstrate that expanded porphyrins upon Topology interconversions can act as efficient nonlinear optical switches.
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conformational control in 22 and 24 pentaphyrins 1 1 1 1 1 by meso substituents and their n fusion reaction
Journal of Organic Chemistry, 2013Co-Authors: Mercedes Alonso, Paul Geerlings, Frank De ProftAbstract:meso-Substituted pentaphyrins(1.1.1.1.1) were unexpectedly isolated as N-fused species under Rothemund-type conditions. The reaction mechanism is unknown at present, but the first example of a nonfused [22]pentaphyrin was reported in 2012. Here, the conformational preferences and N-fusion reaction of [22]- and [24]pentaphyrins have been investigated using density functional calculations, together with their aromaticity-Molecular Topology relationships. Two global minima are found for the unsubstituted [22]pentaphyrin corresponding to T0 and T04,D Huckel structures. Mobius transition states are located in the interconversion pathways with activation barriers of 27 kcal mol–1. Conversely, [24]pentaphyrin is able to switch between Huckel and Mobius conformers with very low activation barriers. However, nonfused [24]pentaphyrins are unstable and spontaneously undergo an N-fusion reaction driven by the strain release. On the contrary, nonfused [22]pentaphyrins could be isolated if a T04,D conformation is adopt...
Maria Galvezllompart - One of the best experts on this subject based on the ideXlab platform.
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what place does Molecular Topology have in today s drug discovery
Expert Opinion on Drug Discovery, 2020Co-Authors: Riccardo Zanni, Maria Galvezllompart, Ramon Garciadomenech, Jorge GalvezAbstract:Most methods in Molecular and drug design are currently based on physicochemical descriptors. However, Molecular Topology, which relies on topological descriptors, has also shown value for molecula...
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latest advances in Molecular Topology applications for drug discovery
Expert Opinion on Drug Discovery, 2015Co-Authors: Riccardo Zanni, Maria Galvezllompart, Ramon Garciadomenech, Jorge GalvezAbstract:Introduction: Molecular Topology (MT) has emerged in recent years as a powerful approach for the in silico generation of new drugs. In the last decade, its application has become more and more popular among the leading research groups in the field of quantitative structure–activity relationships (QSAR) and drug design. This has, in turn, contributed to the rapid development of new techniques and applications of MT in QSAR studies, as well as the introduction of new topological indices.Areas covered: This review collates the main innovative techniques in the field of MT and provides a description of the novel topological indices recently introduced, through an exhaustive recompilation of the most significant works carried out by the leading research groups in the field of drug design and discovery. The objective is to show the importance of MT methods combined with the effectiveness of the descriptors.Expert opinion: Recent years have witnessed a remarkable rise in QSAR methods based on MT and its applicat...
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basic concepts and applications of Molecular Topology to drug design
Advances in Mathematical Chemistry and Applications#R##N#Volume 1, 2015Co-Authors: Jorge Galvez, Maria Galvezllompart, Ramon GarciadomenechAbstract:This chapter deals with the use of Molecular Topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of Molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
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modeling anti allergic natural compounds by Molecular Topology
Combinatorial Chemistry & High Throughput Screening, 2013Co-Authors: Ramon Garciadomenech, Riccardo Zanni, Maria Galvezllompart, Vicente J De JulianortizAbstract:Molecular Topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying out a virtual screening with a natural product library, about thirty compounds with theoretical anti-allergic activity have been selected. Among them, hesperidin, naringin, salinomycin, sorbitol, curcumol, myricitrin, diosmin and kinetin stand out. Some of these compounds have already been referenced as having anti-allergic activity.
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introduction to Molecular Topology basic concepts and application to drug design
Current Computer - Aided Drug Design, 2012Co-Authors: Jorge Galvez, Maria Galvezllompart, Ramon GarciadomenechAbstract:In this review it is dealt the use of Molecular Topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of Molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
Ramon Garciadomenech - One of the best experts on this subject based on the ideXlab platform.
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what place does Molecular Topology have in today s drug discovery
Expert Opinion on Drug Discovery, 2020Co-Authors: Riccardo Zanni, Maria Galvezllompart, Ramon Garciadomenech, Jorge GalvezAbstract:Most methods in Molecular and drug design are currently based on physicochemical descriptors. However, Molecular Topology, which relies on topological descriptors, has also shown value for molecula...
-
latest advances in Molecular Topology applications for drug discovery
Expert Opinion on Drug Discovery, 2015Co-Authors: Riccardo Zanni, Maria Galvezllompart, Ramon Garciadomenech, Jorge GalvezAbstract:Introduction: Molecular Topology (MT) has emerged in recent years as a powerful approach for the in silico generation of new drugs. In the last decade, its application has become more and more popular among the leading research groups in the field of quantitative structure–activity relationships (QSAR) and drug design. This has, in turn, contributed to the rapid development of new techniques and applications of MT in QSAR studies, as well as the introduction of new topological indices.Areas covered: This review collates the main innovative techniques in the field of MT and provides a description of the novel topological indices recently introduced, through an exhaustive recompilation of the most significant works carried out by the leading research groups in the field of drug design and discovery. The objective is to show the importance of MT methods combined with the effectiveness of the descriptors.Expert opinion: Recent years have witnessed a remarkable rise in QSAR methods based on MT and its applicat...
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basic concepts and applications of Molecular Topology to drug design
Advances in Mathematical Chemistry and Applications#R##N#Volume 1, 2015Co-Authors: Jorge Galvez, Maria Galvezllompart, Ramon GarciadomenechAbstract:This chapter deals with the use of Molecular Topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of Molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.
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modeling anti allergic natural compounds by Molecular Topology
Combinatorial Chemistry & High Throughput Screening, 2013Co-Authors: Ramon Garciadomenech, Riccardo Zanni, Maria Galvezllompart, Vicente J De JulianortizAbstract:Molecular Topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying out a virtual screening with a natural product library, about thirty compounds with theoretical anti-allergic activity have been selected. Among them, hesperidin, naringin, salinomycin, sorbitol, curcumol, myricitrin, diosmin and kinetin stand out. Some of these compounds have already been referenced as having anti-allergic activity.
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introduction to Molecular Topology basic concepts and application to drug design
Current Computer - Aided Drug Design, 2012Co-Authors: Jorge Galvez, Maria Galvezllompart, Ramon GarciadomenechAbstract:In this review it is dealt the use of Molecular Topology (MT) in the selection and design of new drugs. After an introduction of the actual methods used for drug design, the basic concepts of MT are defined, including examples of calculation of topological indices, which are numerical descriptors of Molecular structures. The goal is making this calculation familiar to the potential students and allowing a straightforward comprehension of the topic. Finally, the achievements obtained in this field are detailed, so that the reader can figure out the great interest of this approach.