Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

Santos, Cleydson Breno Rodrigues dos; Lobato, Cleison C.; Braga, Francinaldo Sarges; Morais, Sílvia S. S.; Santos, César F.; Fernandes, Caio P.; Brasil, Davi; Hage‐Melim, Lorane Izabel da Silva; Macêdo, Williams Jorge da Cruz; Carvalho, José Carlos Tavares

doi:10.4236/cmb.2014.41001

Cited by 27 publications

(12 citation statements)

References 64 publications

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“…The charge distribution in the molecule was calculated by the Hartree–Fock method at 6-311G** level. This bases set is often used to calculate the electronic properties of small organic molecules and their biological activity [ 38 ]. The charge of atoms from the electrostatic potential distribution as well as the Mullicen charge were determined according to Singh and Kollman [ 39 ].…”

Section: Methodsmentioning

confidence: 99%

Adsorption of bentazone in the profiles of mineral soils with low organic matter content

et al. 2020

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The current laboratory adsorption study aimed at determination of the values of adsorption distribution coefficient (Kd) of bentazone in the profiles of Arenosols, Luvisols, and Cambisols, which are the most common arable mineral soils in Poland. The study attempted to identify the soil components that bind bentazone and the principal adsorption mechanisms of this compound as well as create a model capable of predicting its adsorption in soils. The Kd values determined in batch experiments after 24 h of shaking were very low, and ranged from 0.05 to 0.30 mL/g for the Ap horizon and 0 to 0.07 mL/g for subsoils. The results indicated that the anionic form of bentazone was adsorbed on organic matter, while in acidic soils the neutral form of bentazone was adsorbed on organic matter and sand. The detailed analyses of mineralogical composition revealed that the principal mineral that was responsible for the adsorption of bentazone was quartz, which content was strongly positively correlated with the sand fraction. In soils with pH < 5 and an organic carbon content of < 0.35%, quartz exhibited much greater affinity for the neutral bentazone form than organic matter. Fourier transform infrared photoacoustic spectroscopy analyses supported by computational methods have shown the most probable mechanisms behind the adsorption of bentazone on quartz. The created model, assuming the adsorption of bentazone on organic matter and on sand and using the spectrophotometrically determined dissociation constant of bentazone, very well explained the Kd variance in the 81 examined soils, while correctly predicting the adsorption based on soil properties described in the published data.

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Section: Methodsmentioning

confidence: 99%

Adsorption of bentazone in the profiles of mineral soils with low organic matter content

et al. 2020

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“…All molecular computations were performed using SPARTAN'10 (Wavefunction Inc. Irvine, CA, USA) as described elsewhere [ 77 , 83 , 84 , 85 ]. Briefly, the structures were optimized to a local minimum and the equilibrium geometry was obtained in a vacuum using RM1 semi empirical methods.…”

Section: Methodsmentioning

confidence: 99%

Synthesis and Antiplatelet Activity of Antithrombotic Thiourea Compounds: Biological and Structure-Activity Relationship Studies

et al. 2015

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The incidence of hematological disorders has increased steadily in Western countries despite the advances in drug development. The high expression of the multi-resistance protein 4 in patients with transitory aspirin resistance, points to the importance of finding new molecules, including those that are not affected by these proteins. In this work, we describe the synthesis and biological evaluation of a series of N,N'-disubstituted thioureas derivatives using in vitro and in silico approaches. New designed compounds inhibit the arachidonic acid pathway in human platelets. The most active thioureas (compounds 3d, 3i, 3m and 3p) displayed IC50 values ranging from 29 to 84 µM with direct influence over in vitro PGE2 and TXA2 formation. In silico evaluation of these compounds suggests that direct blockage of the tyrosyl-radical at the COX-1 active site is achieved by strong hydrophobic contacts as well as electrostatic interactions. A low toxicity profile of this series was observed through hemolytic, genotoxic and mutagenic assays. The most active thioureas were able to reduce both PGE2 and TXB2 production in human platelets, suggesting a direct inhibition of COX-1. These results reinforce their promising profile as lead antiplatelet agents for further in vivo experimental investigations.

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“…Se establece una función inicial, de la cual depende la calidad de los datos arrojados para los valores propios, casi siempre se establece como una función tipo Gauss (GTO) o Tipo Slater (STO) (8), dependiendo de la rigurosidad o la aproximación que se desee establecer [13]- [15]. (8) Los coeficientes, ζ y α deben escogerse de acuerdo a la maximización de ciertas cantidades (energía y Det(S)), esta elección también establece diferencias entre el proceder mismo del método SCF, es más hay variantes para las cuales los nombres establecidos dejan claras las funciones iniciales usadas.…”

Section: Problema De 2 Cuerpos Bajo Interacción Tipo Coulombunclassified

Breve argumentación didáctica de la mecánica cuántica de muchos cuerpos

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Barba-Ortega

2017

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ResumenEl problema general en mecánica cuántica está basado en la solución de una ecuación en valores propios de un operador dado (en una representación adecuada), generalmente dicho operador es el Hamiltoniano que da cuenta de la interacción energética (salvo que dependa del tiempo) del sistema en cuestión. La solución de la ecuación de Schrödinger permite escribir el comportamiento dinámico del sistema sometido a ciertas restricciones. Sin embargo, la solución analítica de esta ecuación es viable solo en sistemas simples, cuando el sistema se describe desde la interacción de muchas partículas (problema electrónico-base de la construcción de sistemas cuánticos complejos aplicable a la descripción de moléculas, sólidos y sistemas cuánticos interactuantes en general.) la solución de la ecuación de Schrödinger del sistema no se puede realizar vía método analítico; con lo cual existe una forma más global de enfrentar dicho problema, el método auto consistente; mediante el cual se puede solucionar sistemas complejos de muchos cuerpos. Es así que en el presente paper presentamos una comparación entre el sistema auto consistente y algunas variantes que existen, con el método analítico en sistemas de muchos cuerpos y como opera dicho método, esto aplicado a un problema de dos cuerpos con interacción Coulombiana, ya que este problema presenta solución analítica y ha sido extensamente estudiado; esto con la finalidad de que los estudiantes interesados en la materia comprendan como se abordan problemas vía métodos auto consistentes y como opera este método, ya que en la literatura pocas veces se presenta el algoritmo de solución mediante este método.Palabras clave: Mecanica Cuantica, metodo auto-consistente, problema de dos cuerpos. AbstractThe general issue in quantum mechanics is based on the solution of an equation in eigenvalues of a given operator (in a suitable representation), generally such operator is the Hamiltonian that accounts for the energy interaction (unless it depends on the time) of the system in question. The solution of the Schrodinger equation allows writing the dynamic behavior of the system subject to certain restrictions. however, the analytical solution of this equation is feasible only in simple systems, when the system is described from the interaction of many particles (electronic problem-basis of the construction

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Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR

Cited by 27 publications

References 64 publications

Adsorption of bentazone in the profiles of mineral soils with low organic matter content

Adsorption of bentazone in the profiles of mineral soils with low organic matter content

Synthesis and Antiplatelet Activity of Antithrombotic Thiourea Compounds: Biological and Structure-Activity Relationship Studies

Breve argumentación didáctica de la mecánica cuántica de muchos cuerpos

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