ChemInform Abstract: Investigation of the Relationship Between Chemical Structure and anti‐HIV‐1 Activity in a Class of Nucleoside Analogues: Electron‐Topological Approach

Димогло, А. С.; Gorbachov, M. Yu.; Lesnik, T. I.; Saraçoğlu, Murat; Guezel, Y.; Yildirim, İşıl

doi:10.1002/chin.199745336

Cited by 2 publications

(2 citation statements)

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“…There are many methods for studying Structure-Activity Relationships (SAR), and all of them have some disadvantages. The purpose of the ETM [14][15][16][17][18][19][20] is to overcome the disadvantages of the molecular descriptions used in the previously developed SAR methods [12,16].…”

Section: Introductionmentioning

confidence: 99%

The Structure-AChE Inhibitory Activity Relationships Study in a Series of Pyridazine Analogues

Saraçoğlu

Kandemi̇rlı

2009

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The structure-activity relationships (SAR) are investigated by means of the Electronic-Topological Method (ETM) followed by the Neural Networks application (ETM-NN) for a class of anti-cholinesterase inhibitors (AChE, 53 molecules) being pyridazine derivatives. AChE activities of the series were measured in IC(50) units, and relative to the activity levels, the series was partitioned into classes of active and inactive compounds. Based on pharmacophores and antipharmacophores calculated by the ETM-software as sub-matrices containing important spatial and electronic characteristics, a system for the activity prognostication is developed. Input data for the ETM were taken as the results of conformational and quantum-mechanics calculations. To predict the activity, we used one of the most well known neural networks, namely, the feed-forward neural networks (FFNNs) trained with the back propagation algorithm. The supervised learning was performed using a variant of FFNN known as the Associative Neural Networks (ASNN). The result of the testing revealed that the high ETM's ability of predicting both activity and inactivity of potential AChE inhibitors. Analysis of HOMOs for the compounds containing Ph1 and APh1 has shown that atoms with the highest values of the atomic orbital coefficients are mainly those atoms that enter into the pharmacophores. Thus, the set of pharmacophores and antipharmacophores found as the result of this study forms a basis for a system of the anti-cholinesterase activity prediction.

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Section: Introductionmentioning

confidence: 99%

The Structure-AChE Inhibitory Activity Relationships Study in a Series of Pyridazine Analogues

Saraçoğlu

Kandemi̇rlı

2009

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“…Electron-Topological Method (ETM) [7][8][9][10][11] were used to study structure-activity relationships for different series [7][8][9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Structure-activity relationships of 2-pyridinone derivatives for HIV-1- specific reverse transcriptase inhibitors: with ETM And ANNs

Sayıner¹,

Lawar²,

Димогло³

et al. 2017

Virol Res Rev

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The aim of this study is to find the relationship between HIV-1 activity and chemical structure for 2-Pyridinone derivatives by using the Electron-Topological Method (ETM). Data for ETM were obtained quantum mechanical calculations. Quantum chemical calculations were performed after the conformational analysis. By using the data obtained from quantum chemical calculation results ETM were perfomed and pharmacophere and anti-pharmacophere fragments for the HIV-1-specific Reverse Transcriptase inhibitors were explained. Conformational analysis and quantum-chemical calculations of 2-pyridinone derivatives were carried out by using B3LYP method with basis set of the 6-311G(d,p) in order to determine molecular properties. The descriptors of HOMO, LUMO, HOMO-LUMO energy gap, chemical hardness, chemical softness, electro-negativity, chemical potential, dipole moment etc. were calculated and tabulated in order to employed in statistical analyses that are Linear Discriminant Analysis (LDA) and Artificial Neural Networks (ANNs). By doing so, the linear and non-linear sections of data structure are investigated and their corresponding descriptors having impact on dependent variable has been found. We see from the fragment properties atoms found in benzoxazole groups give rise to activity of the molecules, and atoms in the naphthyl groups causes breaking the activity.

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ChemInform Abstract: Investigation of the Relationship Between Chemical Structure and anti‐HIV‐1 Activity in a Class of Nucleoside Analogues: Electron‐Topological Approach

Cited by 2 publications

References 1 publication

The Structure-AChE Inhibitory Activity Relationships Study in a Series of Pyridazine Analogues

The Structure-AChE Inhibitory Activity Relationships Study in a Series of Pyridazine Analogues

Structure-activity relationships of 2-pyridinone derivatives for HIV-1- specific reverse transcriptase inhibitors: with ETM And ANNs

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