Search for useful graph theoretical invariants of molecular structure

Randić, Milan; Hansen, Peter J.; Jurs, Peter C.

doi:10.1021/ci00058a004

Cited by 70 publications

(41 citation statements)

References 6 publications

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“…we used the second approach. For this, the molar refractivity partition index MR D P for dipeptides was calculated by Equation based on Randic‐type graph‐theoretical invariant:

{MR}_{D}^{P} = Σ {[δ (ν_{i}) δ (ν_{j})]}^{- \frac{1}{2}} i \neq j

where δ (v i ) is the atomic refractivity value of the v i atom bonded to v j atom with atomic refractivity value δ ( v j ). For atom bonded with hydrogen, the δ ( v ) value was calculated as sum of atomic refractivity values of this atom and corresponding number of hydrogen atoms.…”

Section: Resultsmentioning

confidence: 99%

Thermally induced cyclization of _L‐isoleucyl‐_L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Зиганшин

Larionov

Gerasimov

et al. 2019

Journal of Peptide Science

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Thermal treatment of short-chain oligopeptides is able to initiate the process of their self-assembly with the formation of organic nanostructures with unique properties. On the other hand, heating can lead to a chemical reaction with the formation of new substances with specific properties and ability to form structures with different morphology. Therefore, in order to have a desired process, researcher needs to find its temperature range. In the present work, cyclization of L -isoleucyl-Lalanine dipeptide in the solid state upon heating was studied. Kinetic parameters of this reaction were estimated within the approaches of the nonisothermal kinetics.The correlation between side chain structure of dipeptides and temperature of their cyclization in the solid state was found for the first time. This correlation may be used to predict the temperature, at which dipeptide self-assembly changes to chemical reaction. The differences in self-assembly of linear and cyclic dipeptides were demonstrated using atomic force microscopy. The effect of dipeptide concentration in a source solution and an organic solvent used on self-assembly of dipeptides was shown. The new information obtained on the thermal properties and self-assembly of linear and cyclic forms of L -isoleucyl-L -alanine may be useful for the design of new nanomaterials based on oligopeptides, as well as for the synthesis of cyclic oligopeptides.

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“…we used the second approach. For this, the molar refractivity partition index MR D P for dipeptides was calculated by Equation based on Randic‐type graph‐theoretical invariant:

{MR}_{D}^{P} = Σ {[δ (ν_{i}) δ (ν_{j})]}^{- \frac{1}{2}} i \neq j

Section: Resultsmentioning

confidence: 99%

Thermally induced cyclization of _L‐isoleucyl‐_L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Зиганшин

Larionov

Gerasimov

et al. 2019

Journal of Peptide Science

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“…The simple and valence connectivity indices defined and developed by Randic [34,35,[37][38][39], Kier [40][41][42] and Hall [43,44] are used in this work which can be expressed by the following equation. where m is the order of the connectivity index; k denotes a contiguous path type of fragment, which is divided into paths (P), clusters (C), etc; p denotes which type connectivity index is(simple, valence or other type); n m is the number of the relevant paths; δ i p is the connectivity index.…”

Section: Methodsmentioning

confidence: 99%

Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach

Wang

et al. 2006

IJMS

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Correlation for estimation of the aqueous solubility (logSw) of chlorinated hydrocarbons molecules is proposed. The MCI based quantitative structure-property relationship (QSPR) model proposed is predictive and requires only three connectivity indices in the calculation. The correlation equation obtained which is based on a training set of 50 chlorinated hydrocarbons has a correlation coefficient of 0.9670 and a standard error of 0.44 log 10 units. Application of the developed model to a testing set of 73 chlorinated hydrocarbons demonstrates that the new model is reliable with good predictive accuracy and simple formulation. Besides, the model does not require any experimental physicochemical properties in the calculation, so it is easy to apply, especially in cases where it is inconvenient or impossible to measure the physicochemical properties.

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“…This feature was proposed some time ago [16,17] as a novel approach for the characterization of heteroatoms in chemical structures. The search for optimized molecular descriptors has been outline in QSAR [18][19][20][21], but apparently hay not yet received due attention. The first task when considering optimization of molecular descriptors is to find a generalized form for the descriptor that allows introduction of variables to be optimized.…”

Section: Topological Descriptorsmentioning

confidence: 99%

Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

Toropov¹,

Duchowicz

Castro

2003

IJMS

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Search for useful graph theoretical invariants of molecular structure

Cited by 70 publications

References 6 publications

Thermally induced cyclization of _L‐isoleucyl‐_L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Thermally induced cyclization of _L‐isoleucyl‐_L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach

Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

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Search for useful graph theoretical invariants of molecular structure

Cited by 70 publications

References 6 publications

Thermally induced cyclization of L‐isoleucyl‐L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Thermally induced cyclization of L‐isoleucyl‐L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Predicting Aqueous Solubility of Chlorinated Hydrocarbons by the MCI Approach

Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

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Thermally induced cyclization of _L‐isoleucyl‐_L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly

Thermally induced cyclization of _L‐isoleucyl‐_L‐alanine in solid state: Effect of dipeptide structure on reaction temperature and self‐assembly