New possible ionic structures in Wittig reaction: Analysis of stability and rotation barriers by semiempirical PM3 method

A quantitative structure-activity relationship (QSAR) analysis of meisoindigo derivatives as a breast anticancer has been carried out. This study aimed to obtain the best QSAR model in order to design new meisoindigo based compounds with best anticancer activity. The semiempirical PM3 method was used for descriptor calculation. The best QSAR model was built using multilinear regression (MLR) with enter method. It was found that there were 19 new meisoindigo derivativeswith better predictive a potent anticancer agent. The best compound was (E)-2-(1-((3-ethylisoxazol-5-yl)methyl)-2-oxoindolin-3-ylidene)-N-(4-methoxyphenyl)acetamide with the value of IC505.31144 x10-15 (μM).

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ANALISIS QSAR SENYAWA TURUNAN MEISOINDIGO SEBAGAI ANTIKANKER PAYUDARA

AMINA (Ar-Raniry Chemistry Journal) ◽

10.22373/amina.v1i1.7 ◽

2019 ◽

Vol 1 (1) ◽

pp. 1-5

Author(s):

Agus Dwi Ananto

Keyword(s):

Mathematical Model ◽

Statistical Analysis ◽

Research Method ◽

Semiempirical Method ◽

Quantitative Structure ◽

Multilinear Regression ◽

Pm3 Method ◽

Calculation Data ◽

Selection Of ◽

Semiempirical Pm3 Method

Quantitative Structure and Relationship (QSAR) of meisoindigo derivative compounds was successfully carried out. The purpose of this study was to find out the best model of meisoindigo derivative compounds as breast anticancer. The research method of this research using the semiempirical PM3 method. The semiempirical method of PM3 was chosen as a better method because it has model results that more represent physicochemical aspects. The selection of the best mathematical model is done by multilinear regression statistical analysis of the calculation data obtained. The results of this study formulate model 5 as the best model with a formula Log 1/IC50 = 44.316 + (-0.0000282*Eis.at) + (-0.257*µ) + (-0.054*LogP) + (0.014*EH) + (-7.241*qC6) + (-1.734*qC9) + (25.711*qO10) + (7.309*qN11) + (94.825*qC13) + (58.794*qO14) + (5.866*qC15)

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Sterically Crowded Heterocycles. XI. A Semiempirical Prediction of Enantiomerization Barriers for Substituted (Z)-3-(Imidazo[1,2-a]pyridin-3-yl)-1-phenylprop-2-en-1-ones

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19991761 ◽

1999 ◽

Vol 64 (11) ◽

pp. 1761-1769 ◽

Cited By ~ 5

Author(s):

Stanislav Böhm ◽

Radek Pohl ◽

Josef Kuthan

Keyword(s):

Torsion Angle ◽

Transition States ◽

Heat Of Formation ◽

Pm3 Method ◽

Derivatives Of ◽

Theoretical Procedure ◽

Semiempirical Pm3 Method

Conformational behaviour and racemization paths of the parent skeleton are discussed using a threedimensional Φ,Ψ-energy map calculated by the semiempirical PM3 method. To restrain the number of possible racemization paths, a less sophisticated approach based on the PM3 heat of formation - torsion angle Φ relationships has been used for 5-substituted title molecules; the role of non-planar enantiomeric transition states is postulated. Plausibility of the simple theoretical procedure has been tested using two phenyl derivatives of the title compounds for which experimental barriers to racemization are accessible.

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Исследование механических свойств материалов на основе графена C-=SUB=-62-=/SUB=-H-=SUB=-20-=/SUB=- и полиэтилена (-CH-=SUB=-2-=/SUB=--CH-=SUB=-2-=/SUB=--)-=SUB=-n-=/SUB=-

Журнал технической физики ◽

10.21883/jtf.2021.03.50519.179-20 ◽

2021 ◽

Vol 91 (3) ◽

pp. 428

Author(s):

А.А. Байрамов ◽

А.Г. Гасанов

Keyword(s):

Mechanical Properties ◽

Protective Coating ◽

Engineering Industry ◽

Thin Coating ◽

Mechanical Parameters ◽

Pm3 Method ◽

Visual Models ◽

Minimal Thickness ◽

High Elasticity ◽

Semiempirical Pm3 Method

In the paper, the mechanical properties of the materials based on graphene С62Н20 and polyethylene (-СН2-СН2-)n have been investigated by using semiempirical PM3 method, and the visual models of molecules have been constructed (-СН2-СН2-)n. The calculated values of mechanical parameters show that these materials possess a high elasticity and strength. The orbital energies, potentials of ionization, full energies of electrons, strengths, etc. for given material have been calculated. Opportunity of using these light materials in engineering industry for making of superstrong protective thin coating on car bumpers have been considered. The necessary minimal thickness of protective coating during two cars collision with given mass and speed has been calculated that bumpers do not damage.

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Aromatic C-H Bond Rupture; a Density Functional, B3LYP, Study

Zeitschrift für Naturforschung A ◽

10.1515/zna-2005-11-1216 ◽

2005 ◽

Vol 60 (11-12) ◽

pp. 861-862

Author(s):

Rehab M. Kubba

Keyword(s):

Activation Energy ◽

Total Energy ◽

Bond Length ◽

Density Functional ◽

Gradual Increase ◽

Bond Rupture ◽

Pm3 Method ◽

B3lyp Calculations ◽

Sudden Decrease ◽

Semiempirical Pm3 Method

Unrestricted Density Functional (B3LYP) calculations with the 6-311G(d) basis were done for benzene (C6H6) with successive elongation of one C-H bond. Gradual increase in the total energy resulted til C-H bond length of about 3.7 Å , followed by a sudden decrease in energy on further elongation of the bond. The estimated activation energy for the reaction was 152.346 kcal/mol, much higher than the value calculated with the semiempirical PM3 method.

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