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Journal articles on the topic 'Global reactivity descriptors'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Duca, Gheorghe, and Natalia Bolocan. "Understanding the Chemical Reactivity of Dihydroxyfumaric Acid and its Derivatives through Conceptual DFT." Revista de Chimie 72, no. 4 (2021): 162–74. http://dx.doi.org/10.37358/rc.21.4.8465.

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The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The validity of �Koopmans� theorem in DFT� (KID) has been assessed by a comparison between the global descriptors (electronegativity, total hardness, and global electrophilicity) calculated through vertical energy values and those arising from the HOMO and LUMO values. These results suggest that the KID procedure is valid and may be used, in conjunction with the B3LYP/3-611G(d, p) level of theory in further studies of related compounds in the aqueous medium. The activ

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KONE, Mamadou Guy-Richard, Georges Stéphane DEMBELE, Bafétigué OUATTARA, Adama NIARE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." Der Pharma Chemica 15, no. 2 (2023): 10. https://doi.org/10.5281/zenodo.13318790.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t

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3

Mamadou, Guy-Richard KONE, and Stéphane DEMBELE Georges. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." DER PHARMA CHEMICA 15, no. 2 (2023): 10. https://doi.org/10.4172/0975-413X.15.2.1-10.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t

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KONE, Mamadou Guy-Richard, Georges Stéphane DEMBELE, Bafétigué OUATTARA, Adama NIARE, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Study of the Chemical Reactivity of a Series of Halogen-Substituted ImidazoleThiosemicarbazides Using Density Functional Theory." Der Pharma Chemica 15, no. 2 (2023): 10. https://doi.org/10.5281/zenodo.10934660.

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This theoretical reactivity study was conducted on six molecules of a series of halogen-substituted Imidazole-Thiosemicarbazides (ITS) using density functional theory, at the B3LYP/6-31+G (d, p) level. Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. The study of the boundary molecular orbitals, including the energy gap (ΔE), electronegativity (c), chemical hardness (η) and electrophilicity index (ω) provided a better overview of the molecular properties. Thus, the compounds ITS 1 and ITS 4 which have t

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5

KONÉ, Mamadou Guy-Richard, Affoué Lucie BÉDÉ, Bafétigué OUATTARA, Georges Stéphane DEMBÉLÉ, Panaghiotis KARAMANIS, and Nahossé ZIAO. "Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches." Journal of Drug Delivery and Therapeutics 13, no. 10 (2023): 46–53. http://dx.doi.org/10.22270/jddt.v13i10.5970.

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This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level of calculation. It involved a series of five (05) Benzimidazolyl-Chalcone (BZC) and allowed the prediction of the chemical reactivity of these compounds. The DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, energy, electronic chemical potential and electrophilicity) were examined to predict the relative stability and reactivity of BZCs. Thus BZC-4 which has a boundary orbital energy gap of ΔEgap = 3.650 eV is the most pol

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6

Mendoza-Huizar, Luis. "Analysis of chemical reactivity of aminocyclopyrachlor herbicide through the Fukui function." Journal of the Serbian Chemical Society 80, no. 6 (2015): 767–77. http://dx.doi.org/10.2298/jsc141224008m.

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We have calculated global and local DFT reactivity descriptors for aminocyclopyrachlor herbicide at the MP2/6-311++G (2d,2p) level of theory in the aqueous phase. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the aminocyclopyrachlor reactivity. Local reactivity was evaluated through the Fukui function. Our results suggest that the cationic and dipolar forms of aminocyclopyrachlor exhibit similar global reactivity and they are susceptible to deamination and decarboxylation. Also, the opening of the r

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7

Ramirez-Balderrama, Kathy, Erasmo Orrantia-Borunda, and Norma Flores-Holguin. "Calculation of global and local reactivity descriptors of carbodiimides, a DFT study." Journal of Theoretical and Computational Chemistry 16, no. 03 (2017): 1750019. http://dx.doi.org/10.1142/s0219633617500195.

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Carbodiimides have been widely used for different purposes, such as an intermediary to form peptides bonds and esters, which have generated industrial, organic and biological applications. Diisoproylcarbodiimide (DIC), (3-(dimethylamino) propyl)ethylcarbodiimide (EDC) and N,N′-dicyclohexylcarbodiimide (DCC) are the most common carbodiimides, however, there exist other carbodiimides that are not normally used. Twelve carbodiimides including the above mentioned were chosen to study their chemical reactivity as well as their nucleophilic and electrophilic attack sites. Geometry optimization in ga

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8

Farmanzadeh, Davood, and Hamid Rezainejad. "Theoretical study ofFeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors." Journal of Theoretical and Computational Chemistry 14, no. 04 (2015): 1550026. http://dx.doi.org/10.1142/s0219633615500261.

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In this study, by the density functional theory (DFT) method-based reactivity descriptors, the electronic properties and chemical reactivity of Fe substituted nanocage, FeB35+nN36-n(n = 0, 1), were investigated in gaseous and aqueous phases. The calculated binding energies of Fe atoms revealed that the substituting Fe atom in some locations of nanocage make the system more stable. The calculated global descriptors showed that the substituted Fe remarkably increases the chemical reactivity of B36N36. Also, local descriptors showed that the high reactivity of substituted nanocages is mainly rela

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9

Frau, Juan, Norma Flores-Holguín, and Daniel Glossman-Mitnik. "Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin." Molecules 24, no. 6 (2019): 1115. http://dx.doi.org/10.3390/molecules24061115.

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This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT, for their consideration as a useful complement to approximations based on Molecular Docking. The information on the global and local reactivity descriptors of the Soblidotin and Tasidotin molecules, obtained through our proposed methodology, may be used for the design of new pharmaceutical analogs by relying on the chemical interactions betwee

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10

Dulla, Habte. "The Effect of Global and Local Chemical Reactivity Descriptors in the Determination of Properties of Transition Metal Clusters." SINET: Ethiopian Journal of Science 46, no. 3 (2024): 296–305. http://dx.doi.org/10.4314/sinet.v46i3.6.

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Recently, research on material properties has got lots of attention because of their promising technological applications. In this paper, the author’s focus is on the global and local chemical reactivity descriptors of some transition metal clusters. In addition, the author also include findings of chemical properties with reactivity descriptors. Furthermore, according to Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, the author introduce electronegativity and the theory of hardness and softness for further investigation

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Nizamuddin, Ahmed, Kanti Bhattacharjee Saibal, and Kr. Bhattacharyyaharyya Pradip. "Comparative study on nucleophilic/electrophilic behaviour of divalent organosulfur compounds : A DFT study." Journal of Indian Chemical Society Vol. 91, Jun 2014 (2014): 1171–83. https://doi.org/10.5281/zenodo.5723863.

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Department of Chemistry, Gauhati University, Guwahati-781 014, Assam, India Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail</em> : prdpbhatta@yahoo.com <em>Manuscript received online 07 February 2013, accepted 13 January 2014</em> lectrophilic/nucleophilic behaviour of twenty-five bivalent organosulfur compounds were studied using global and local DFT based reactivity descriptors at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory. Global reactivity descriptors are used to observe overall stability of the compounds and local parameters are

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Spirtovic-Halilovic, Selma, Mirsada Salihovic, Hurija Dzudzevic-Cancar, et al. "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety." Journal of the Serbian Chemical Society 79, no. 4 (2014): 435–43. http://dx.doi.org/10.2298/jsc130628077s.

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In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for four synthesized compounds and used to predict their relative stability and reactivity. The antibacterial activities of all compounds have been screened against Bacillus subtilis (ATCC No. 6633) and Bacillus cereus (ATCC No. 11778). Quantum-chemical calculations indicate that antibacterial activit

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13

Daniel, Glossman-Mitnik. "An Alternative Approach to Computational Peptidology Based on Conceptual DFT and Empirical Bioactivity Scores." Medicinal Chemistry 9, no. 3 (2019): 4. https://doi.org/10.4172/2161-0444.1000530.

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This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based

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14

Chakraborty, Tanmoy, and Dulal C. Ghosh. "Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors." International Journal of Chemoinformatics and Chemical Engineering 1, no. 2 (2011): 53–65. http://dx.doi.org/10.4018/ijcce.2011070104.

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Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-à-vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side substitution on the parent moiety, correlate nicely with the theoretical descriptors. The global electrophilicity index of a molecule may be useful in predicting the mechanism of the drug receptor interac

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15

Flores-Holguín, Norma, Juan Frau, and Daniel Glossman-Mitnik. "Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs." Molecules 24, no. 18 (2019): 3312. http://dx.doi.org/10.3390/molecules24183312.

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A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicte

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16

Morales-Bayuelo, Alejandro, Rosa Baldiris, and Ricardo Vivas-Reyes. "Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)." Journal of Theoretical Chemistry 2013 (December 23, 2013): 1–13. http://dx.doi.org/10.1155/2013/768185.

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Molecular quantum similarity descriptors and Density Functional Theory (DFT) based reactivity descriptors were studied for a series of cholinesterase/monoamine oxidase inhibitors used for the Alzheimer's disease treatment (AD). This theoretical study is expected to shed some light onto some molecular aspects that could contribute to the knowledge of the molecular mechanics behind interactions of these molecules with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamine oxidase (MAO) A and B. The Topogeometrical Superposition Algorithm to handle flexible molec

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17

Ayat Ahmed shukran, Lekaa Hussein Khdaim, and Kawther Kareem Raheem. "Theoretical study of folic acid and derivatives conjugated with Thymine through Density functional theory." Journal of Kufa for Chemical Sciences 3, no. 3 (2024): 57–67. https://doi.org/10.36329/jkcm/2024/v3.i3.15575.

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The Geometry optimized has been investigated at ground state, B3LYP, 6-311G basis sets with density functional theory (DFT). Theoretical characteristics, like as shape and the HOMO-LUMO gap determined by DFT simulations, help the discovery of donating sites. Global reactivity characteristics of folic acid at the B3LYP/6-311G level have been computed in this work. The global reactivity descriptors include global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global hardness

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18

Klyukin, Ilya N., Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Y. Zhizhin, and Nikolay T. Kuznetsov. "Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis." Symmetry 13, no. 3 (2021): 464. http://dx.doi.org/10.3390/sym13030464.

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This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy at bond critical point are the most useful descriptors for investigation of B–H interactions. Using results from the descriptor analysis, one may conclude that orbital interactions in [BnHn]2− increase with increasing the boron cluster size. Several approaches to estimate atomic charges have been applied. Boron atoms in apical positions have more

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Ehouman, Ahissandonatien, Adjoumanirodrigue Kouakou, Fatogoma Diarrassouba, Hakim Abdel Aziz Ouattara, and Paulin Marius Niamien. "Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)." Oriental Journal Of Chemistry 37, no. 4 (2021): 805–12. http://dx.doi.org/10.13005/ojc/370406.

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Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is

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20

Rodriguez, Maria Rosa, Pablo Roman Duchowicz, and Nieves Carolina Comelli. "QSAR Classification of Anticancer Heterocyclichydrazones With Reactivity Descriptors." International Journal of Quantitative Structure-Property Relationships 6, no. 1 (2021): 45–62. http://dx.doi.org/10.4018/ijqspr.2021010104.

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In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potent anticancer activity (GI50/IC50<50x10-6M) from those with low activity (GI50/IC50>=50x10-6M) against the cancer cell lines HCT-116 (colon), OVCAR-8 (human ovary), HL-60 (leukemia), and SF-295 (glioblastoma) were developed. A dataset of 24-a-(N)-heterocyclichydrazones and 14 N-acylhydrazonyl-thienyl and various global and local reactivity descriptors were used for modeling. The best models classified for training and test sets with an accuracy range between 67-100%, a class specificity and sensitivi

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Talmaciu, Mona Maria, Ede Bodoki, and Radu Oprean. "Global chemical reactivity parameters for several chiral beta-blockers from Density Functional Theory Viewpoint." Medicine and Pharmacy Reports 89, no. 4 (2016): 513–18. http://dx.doi.org/10.15386/cjmed-610.

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Background and aim. Beta-adrenergic antagonists have been established as first line treatment in the medical management of hypertension, acute coronary syndrome and other cardiovascular diseases, as well as for the prevention of initial episodes of gastrointestinal bleeding in patients with cirrhosis and esophageal varices, glaucoma, and have recently become the main form of treatment of infantile hemangiomas.The aim of the present study is to calculate for 14 beta-blockers several quantum chemical descriptors in order to interpret various molecular properties such as electronic structure, con

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Bendjeddou, Amel, Tahar Abbaz, Adel Ayari, Merzoug Benahmed, Abdelkrim Gouasmia, and Didier Villemin. "Antibacterial Activity and Global Reactivity Descriptors of some Newly Synthesized Unsymmetrical Sulfamides." Oriental Journal of Chemistry 32, no. 2 (2016): 799–806. http://dx.doi.org/10.13005/ojc/320205.

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23

FARROKHNIA, MARYAM, IRAJ NABIPOUR, and AFSHAR BARGAHI. "A THEORETICAL STUDY OF DACTYLYNE STEREOISOMERS: A MARINE NATURAL PRODUCT FROM APLYSIA DACTYLOMELA." Journal of Theoretical and Computational Chemistry 11, no. 04 (2012): 833–53. http://dx.doi.org/10.1142/s0219633612500575.

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Dactylyne is an acetylenic dibromochloro ether from the Persian Gulf sea hare, Aplysia dactylomela. As a result of its unique structure and nontoxic nature; it has been known as a promising pharmacological substance of marine origin. A theoretical study of dactylyne and its stereoisomers, initiated in the hope of understanding more details of its action, is reported here. In the present research, for the first time, a density functional theory (DFT) calculation has been performed on the stereoisomers of dactylyne to determine the most stable configurations in gas phase. The HOMO–LUMO gap, glob

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Kula, Karolina, Agnieszka Łapczuk, Przemysław Woliński та Mikołaj Sadowski. "On the question of the correlation between kinetic Dimroth parameters and global electron density transfer in [4+2]-π-electron cycloaddition reactions". Current Chemistry Letters 14, № 2 (2025): 265–70. https://doi.org/10.5267/j.ccl.2024.12.001.

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The correlation between coefficients from Dimroth equations and descriptors of global electron density transfer was explored based on the data available in the recent literature. We established that the obtained results should be very usable for the interpretation of the organic reactivity and molecular mechanisms.

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Gülcü, Özgehan Cansu, and Elvan Üstün. "A simple theoretical approach to converging of Myoglobin-Assay with different pH values." Acta Chimica Slovaca 14, no. 1 (2021): 97–104. http://dx.doi.org/10.2478/acs-2021-0012.

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Abstract Many metal carbonyl complexes have been synthesized and analyzed as CO-releasing agents. As in many bioactivity assays, differences between in-vitro and in-vivo studies in Myoglobin Assay have been observed. Adjustment of in-vitro conditions to in-vivo conditions is one way to overcoming this problem. Changing the conditions of each in-vivo assay is not possible considering the available grant, material, and labor facilities. In-silico methods are suitable as they provide better in-vitro conditions before experimental procedures. A method which is easy to employ on a basic computer co

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Małecka, Magdalena, Lilianna Chęcińska, Joachim Kusz, Marta Biernacka, and Bogumiła Kupcewicz. "Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors." Acta Crystallographica Section C Structural Chemistry 76, no. 3 (2020): 212–24. http://dx.doi.org/10.1107/s2053229620001503.

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The present study examines a series of flavanone and chalcone derivatives substituted with electron-withdrawing groups (Cl or Br) and electron-donating groups (OH, CH3 and OCH3), namely, 7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one, C17H16O3, 2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C15H11ClO2, 8-bromo-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H13BrO2, (2E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, C16H14O3,

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Roy, R. K., K. Choho, F. De Proft, and P. Geerlings. "Reactivity and stability of aromatic carbonyl compounds using density functional theory-based local and global reactivity descriptors." Journal of Physical Organic Chemistry 12, no. 6 (1999): 503–9. http://dx.doi.org/10.1002/(sici)1099-1395(199906)12:6<503::aid-poc149>3.0.co;2-2.

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Flores-Holguín, Norma, Joan S. Salas-Leiva, and Daniel Glossman-Mitnik. "Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT." Molecules 28, no. 18 (2023): 6708. http://dx.doi.org/10.3390/molecules28186708.

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Molecules sourced from marine environments hold immense promise for the development of novel therapeutic drugs, owing to their distinctive chemical compositions and valuable medicinal attributes. Notably, Talarolide A and Talaropeptides A–D have gained recent attention as potential candidates for pharmaceutical applications. This study aims to explore the chemical reactivity of Talarolide A and Talaropeptides A–D through the application of molecular modeling and computational chemistry techniques, specifically employing Conceptual Density Functional Theory (CDFT). By investigating their chemic

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Jugal, Charan Sarmah, Sinha Sourab, Sarmah Nabajit, Kumar Purkayastha Siddhartha, Sarkar Priyanka, and Kr. Bhattacharyya Pradip. "DFRT studies of amide-coupled benzoic nitrogen mustard derivatives." Journal of Indian Chemical Society Vol. 91, Dec 2014 (2014): 2211–16. https://doi.org/10.5281/zenodo.5744955.

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Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India <em>E-mail :</em> prdpbhatta@yahoo.com <em>Manuscript received online 19 May 2014, revised 04 July 2014, accepted 04 July 2014</em> Reactivity of aziridinium ion as well as mono-adducts formed during alkylation of DNA (with guanine) by few amide-coupled benzoic nitrogen mustard derivatives are analysed using density functional reactivity theory (DFRT). Global and local reactivity descriptors are used to compare the reactivity of the aziridinium ion intermediates and monoadducts. Our results clearly explain the rea

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Soro, Doh, Lynda Ekou, Mamadou Guy-Richard Koné, Tchirioua Ekou, and Nahossé Ziao. "DFT Study of Molecular Stability and Reactivity on Some Hydroxamic Acids: An Approach by Hirshfeld Population Analysis." European Journal of Engineering Research and Science 4, no. 2 (2019): 45–49. http://dx.doi.org/10.24018/ejers.2019.4.2.1121.

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Several studies have been carried out on the structure of hydroxamic acids as histone deacetylase inhibitors. Scientists discovered that the (-CONHOH) moiety of hydroxamic acids was responsible for the chelation of the zinc ion into the active site of histone deacetylases thereby inhibiting the activity of these. In this work, we conducted a study using the new dual descriptor from the conceptual DFT to determine the atoms responsible for zinc chelation in order to propose new, more active molecules. The calculations were performed to determine the local reactivity of the hydroxamic acids stud

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Soro, Doh, Lynda Ekou, Mamadou Guy-Richard Koné, Tchirioua Ekou, and Nahossé Ziao. "DFT Study of Molecular Stability and Reactivity on Some Hydroxamic Acids: An Approach by Hirshfeld Population Analysis." European Journal of Engineering and Technology Research 4, no. 2 (2019): 45–49. http://dx.doi.org/10.24018/ejeng.2019.4.2.1121.

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Several studies have been carried out on the structure of hydroxamic acids as histone deacetylase inhibitors. Scientists discovered that the (-CONHOH) moiety of hydroxamic acids was responsible for the chelation of the zinc ion into the active site of histone deacetylases thereby inhibiting the activity of these. In this work, we conducted a study using the new dual descriptor from the conceptual DFT to determine the atoms responsible for zinc chelation in order to propose new, more active molecules. The calculations were performed to determine the local reactivity of the hydroxamic acids stud

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Vijayaraj, R., V. Subramanian, and P. K. Chattaraj. "Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective." Journal of Chemical Theory and Computation 5, no. 10 (2009): 2744–53. http://dx.doi.org/10.1021/ct900347f.

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Mendoza-Huizar, Luis Humberto. "Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors." Journal of Chemistry 2015 (2015): 1–9. http://dx.doi.org/10.1155/2015/751527.

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We have calculated global and local DFT reactivity descriptors for isoproturon, diuron, linuron, and chlorotoluron herbicides at the MP2/6-311++G(2d,2p) level of theory. The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks. On the other hand, electrophilic, nucleophilic, and free radical attacks on isoproturon may cause the elimination of isopropyl fragment.

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Srivastava, Ambrish Kumar, and Neeraj Misra. "A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides." Canadian Journal of Chemistry 92, no. 3 (2014): 234–39. http://dx.doi.org/10.1139/cjc-2013-0335.

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We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss the coordination ability of molecules and various global reactivity descriptors are calculated to compare their chemical reactivity. Biological activities of all three molecules are also evaluated. We find that the present molecules show potential coordination ability and their chemical reactivity varies with the position of substitution. We also notice that all three molecules show remarkable biolog

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Morales-Bayuelo, Alejandro, Jesús Sánchez-Márquez, Ricardo Vivas-Reyes, and Savaş Kaya. "Study anti-viral drugs for their efficiency against multiple SARS CoV-2 drug targets within molecular docking, molecular quantum similarity, and chemical reactivity indices frameworks." F1000Research 13 (December 6, 2024): 270. https://doi.org/10.12688/f1000research.146350.2.

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The study focused on drug discovery for COVID-19, emphasizing the challenges posed by the pandemic and the importance of understanding the virus’s biology. The research utilized molecular docking and quantum similarity analyses to explore potential ligands for SARS-CoV-2 RNA-dependent RNA polymerase. Docking Results Docking outcomes for various ligands, including Oseltamivir, Prochloraz, Valacyclovir, Baricitinib, Molnupiravir, Penciclovir, Famciclovir, Lamivudine, and Nitazoxanide, were presented. Interactions between ligands and specific residues in the RNA-dependent RNA polymerase were anal

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Morales-Bayuelo, Alejandro, Jesús Sánchez-Márquez, Ricardo Vivas-Reyes, and Savaş Kaya. "Study anti-viral drugs for their efficiency against multiple SARS CoV-2 drug targets within molecular docking, molecular quantum similarity, and chemical reactivity indices frameworks." F1000Research 13 (April 15, 2024): 270. http://dx.doi.org/10.12688/f1000research.146350.1.

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The study focused on drug discovery for COVID-19, emphasizing the challenges posed by the pandemic and the importance of understanding the virus’s biology. The research utilized molecular docking and quantum similarity analyses to explore potential ligands for SARS-CoV-2 RNA-dependent RNA polymerase. Docking Results Docking outcomes for various ligands, including Oseltamivir, Prochloraz, Valacyclovir, Baricitinib, Molnupiravir, Penciclovir, Famciclovir, Lamivudine, and Nitazoxanide, were presented. Interactions between ligands and specific residues in the RNA-dependent RNA polymerase were anal

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37

Nalewajski, Roman F. "Resultant Information Descriptors, Equilibrium States and Ensemble Entropy †." Entropy 23, no. 4 (2021): 483. http://dx.doi.org/10.3390/e23040483.

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In this article, sources of information in electronic states are reexamined and a need for the resultant measures of the entropy/information content, combining contributions due to probability and phase/current densities, is emphasized. Probability distribution reflects the wavefunction modulus and generates classical contributions to Shannon’s global entropy and Fisher’s gradient information. The phase component of molecular states similarly determines their nonclassical supplements, due to probability “convection”. The local-energy concept is used to examine the phase equalization in the equ

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38

Ganiev, B., U. Mardonov, and Zh Ashurov. "STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE." BULLETIN of the L.N. Gumilyov Eurasian National University. Chemistry. Geography. Ecology Series 142, no. 1 (2023): 31–36. http://dx.doi.org/10.32523/2616-6771-2023-142-1-31-36.

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This paper presents the results of DFT analysis and electron-structural and coordination properties, boundary molecular orbitals and descriptors of global reactivity of various forms of glutamine, using quantum-chemical calculation. For glutamine, the MEP was calculated using the DFT/B3LYP program, the basis 6-311G++(d,p) and the surface of the molecular electrostatic potential was constructed

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Ganiev, B., U. Mardonov, and Zh Ashurov. "STUDYING DFT ANALYSIS OF VARIOUS FORMS OF GLUTAMINE." BULLETIN of L.N. Gumilyov Eurasian National University. CHEMISTRY. GEOGRAPHY. ECOLOGY Series 142, no. 1 (2023): 29–35. http://dx.doi.org/10.32523/2616-6771-2023-142-1-29-35.

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This paper presents the results of DFTanalysis and electron-structural and coordination properties, boundary molecular orbitals and descriptors of global reactivity of various forms of glutamine, using quantum-chemical calculation.For glutamine, the MEP was calculated using the DFT/B3LYP program, the basis 6-311G++(d,p) and the surface of the molecular electrostatic potential was constructed

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40

Sumalatha, P., N. Muralikrishna, K. V. Padmavathi, and M. Subbarao. "Non-Linear Optical Properties and Global Reactivity Descriptors by ab initio Hartree-Fock (H.F.) Calculations of Simple Coumarins." Science & Technology Journal 9, no. 2 (2021): 7–20. http://dx.doi.org/10.22232/stj.2021.09.02.01.

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In this present analysis, the measurement of optimized molecular structure and molecular hyperpolarizability (βtotal) of simple coumarin molecules were investigated using the HF method at 6-311G basis set level Gaussian09W. The measured nonlinear optical parameters (NLO); polarizability (α), the anisotropy of the polarizability (Δα), and first-order molecular hyperpolarizability (βtotal) of the studied coumarins indicate promising optical properties. The energy difference between HOMO and LUMO helped determine the molecular descriptors; global hardness (η), softness (σ) electronegativity (χ) C

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Khaled, Doaa M., Mohamed E. Elshakre, Mahmoud A. Noamaan, Haider Butt, Marwa M. Abdel Fattah, and Dalia A. Gaber. "A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II." International Journal of Molecular Sciences 23, no. 19 (2022): 11799. http://dx.doi.org/10.3390/ijms231911799.

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Computational chemistry, molecular docking, and drug design approaches, combined with the biochemical evaluation of the antitumor activity of selected derivatives of the thiouracil-based dihydroindeno pyrido pyrimidines against topoisomerase I and II. The IC50 of other cell lines including the normal human lung cell line W138, lung cancer cell line, A549, breast cancer cell line, MCF-7, cervical cancer, HeLa, and liver cancer cell line HepG2 was evaluated using biochemical methods. The global reactivity descriptors and physicochemical parameters were computed, showing good agreement with the L

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Mishra, Virendra R., and Nagaiyan Sekar. "Photostability of Coumarin Laser Dyes - a Mechanistic Study Using Global and Local Reactivity Descriptors." Journal of Fluorescence 27, no. 3 (2017): 1101–8. http://dx.doi.org/10.1007/s10895-017-2045-y.

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Kar, Rahul, K. R. S. Chandrakumar, and Sourav Pal. "The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of Weakly Bonded Complexes." Journal of Physical Chemistry A 111, no. 2 (2007): 375–83. http://dx.doi.org/10.1021/jp065580m.

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Morales-Bayuelo, Alejandro. "New molecular target insights about protein kinases of the Plasmodium falciparum. Using molecular docking and DFT-based reactivity descriptors." Journal of Theoretical and Computational Chemistry 16, no. 08 (2017): 1750076. http://dx.doi.org/10.1142/s0219633617500766.

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Currently, there is increasing interest in the potential of malaria inhibitors in Plasmodium falciparum activity. In this work, is propose a possible alternative to classifying 154 antimalarials, with P. falciparum activity. These antimalarials were synthesized by the Chibale’s group ( http://www.kellychibaleresearch.uct.ac.za/ ), with the goal of finding new insights on the binding pocket of the protein kinase PfPK5, PfPK7, PfCDPK1, PfCDPK4, PfMAP1, and PfPK6 of the malaria parasite. However, there is only information about crystallography of PfPK5 and PfPK7. The protein kinases PfCDPK1, PfCD

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Kaur, Navjot, Neetu Goel, Michael Springborg, and Mohammad Molayem. "Kinetics and Thermodynamics of CO Oxidation by (TiO2)6." Molecules 26, no. 21 (2021): 6415. http://dx.doi.org/10.3390/molecules26216415.

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Molecular level insights into the mechanism and thermodynamics of CO oxidation by a (TiO2)6 cluster have been obtained through density functional calculations. Thereby, in this study, as an example, two different structural isomers of (TiO2)6 are considered with the purpose of understanding the interplay between local structure and activity for the CO oxidation reaction. Active sites in the two isomeric forms were identified on the basis of global and local reactivity descriptors. For the oxidation of CO to CO2, the study considered both sequential and simultaneous adsorption of CO and O2 on (

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Morales-Bayuelo, Alejandro, and Ricardo Vivas-Reyes. "Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory." Journal of Quantum Chemistry 2014 (February 19, 2014): 1–12. http://dx.doi.org/10.1155/2014/850163.

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We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the haloge

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Joshi, Bhawani Datt, Poonam Tandon, and Sudha Jain. "Conformational, Chemical Reactivity, Thermodynamic Properties, and the SEM Study of Yohimbine Hydrochloride." Kathmandu University Journal of Science, Engineering and Technology 9, no. 1 (2013): 152–60. http://dx.doi.org/10.3126/kuset.v9i1.63855.

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We have presented a study on structural conformation of yohimbine hydrochloride using density functional theory (DFT) method. A short description about the surface morphology with scanning electron microscopy imaging has been included. Correlation between different thermodynamic properties with variation in the temperature has been given. The global and local chemical reactivity descriptors have been calculated, from which nucleophilicity and electrophilicity of the given atomic sites in the molecule can be known.

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Abbaz, Tahar, Amel Bendjeddou, and Didier Villemin. "Structure, electronic properties, NBO, NLO and chemi-cal reactivity of bis (1, 4-dithiafulvalene) derivatives: functional density theory study." International Journal of Advanced Chemistry 6, no. 1 (2017): 18. http://dx.doi.org/10.14419/ijac.v6i1.8668.

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In this work, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors for a series of molecules containing a TTF function which are bis (1,4-dithiafulvalene) derivatives. They were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties in the ground state such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular propertie

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Diaz-Ballote, Luis, Luis Maldonado-Lopez, Liliana San-Pedro, Emanuel Hernández-Nuñez, and Juan Genesca. "Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective." Journal of the Serbian Chemical Society, no. 00 (2022): 12. http://dx.doi.org/10.2298/jsc211201012d.

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Glycerol (G) is the major co-product in the transesterification process of biodiesel. As clean energy demand increases, the production of G also increases and new ways of re-using it are needed. In the last decade, some experimental studies claimed that G and its derivative, malonic acid (MA), could be used as corrosion inhibitors. Yet, presently, there is little evidence of it and more studies are needed to confirm that G and MA could have a good performance in metal protection. The present work aims to study the reactivity of G and MA, since reactivity and inhibition are intimately linked. T

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Gaye, Gungor, Sakar Dasdan Dolunay, Üstün Elvan, and Sahin Neslihan. "Physicochemical properties, molecular docking and global reactivity descriptors of manganese carbonyl complexes with imidazole ligands." Journal of Indian Chemical Society Vol. 96, Sep 2019 (2019): 1163–68. https://doi.org/10.5281/zenodo.5643346.

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Faculty of Arts and Sciences, Department of Chemistry, Yildiz Technical University, 34220 Esenler, Istanbul, Turkey Department of Chemistry, Faculty of Art and Science, Ordu University, 52200 Ordu, Turkey Department of Basic Education, Faculty of Education, Cumhuriyet University, 58140 Sivas, Turkey <em>E-mail:</em> dolunaykar@yahoo.com, dsakar@yildiz.edu.tr <em>Manuscript received online 26 April 2019, revised and accepted 20 July 2019</em> In this study, it was investigated that the solution behavior of two carbon monoxide releasing molecules; Mn(CO)<sub>3</sub> (bpy)(Nimidazole)]PF<sub>6</s

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