A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases

  title={A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases},
  author={Farshad Shiri and Mohammadsaleh Norouzibazaz and Ako Yari and Avat Arman Taherpour},
  journal={Structural Chemistry},
Semustine as an anti-cancer medicine is decomposed by hydrolysis under pH-dependent conditions, forming chlorocarbonium ion and interaction with nucleic acid molecules. This medicine can prevent the growth of cancer cells. In this study, the hydrolysis of medicine under various conditions is investigated, to find out the energy differences and the effects of an acidic condition on its activation energy. The mechanisms of protonation, degradation, and interaction with DNA bases were treated… 
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A computational study on phenibut lactamization mechanism and the pH effects on the process

The current work investigates the lactamization reaction of neuropsychotropic medicine phenibut to higher toxicity phenibut-lactam. The reaction is considered as an intramolecular cyclization which

The investigation on ibuprofen methyl ester isomerization as a fundamental stage in the preparation of antipyretic medicine (R)-ibuprofen: a computational insight

The isomerization of the widely used nonsteroid anti-inflammatory medicine ibuprofen was investigated by employing the hybrid density functional theory. The rearrangement reaction of

Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 5–6) and the discipline

The contents of issues 5 and 6 of Structural Chemistry from the calendar year 2018 are summarized in the present review. A brief thermochemical commentary and recommendations for future research have



Metabolism of the chloroethylnitrosoureas.

1. The chemical degradation and metabolism of the 2-chloroethylnitrosoureas (CENUSs) have been critically reviewed with the objective of gaining a better understanding of factors that could aid in

Mechanism of hydrolysis of halogenated nitrosoureas.

Evidence is presented to show that the hydrolytic reaction of halogenated nitrosoureas between pH 3 and 8 is a summation of spontaneous water and hydroxide-ion-catalyzed reactions; the later reaction is the sum of two parallel reactions.

The chloroethylnitrosoureas: sensitivity and resistance to cancer chemotherapy at the molecular level.

  • D. Ludlum
  • Chemistry, Biology
    Cancer investigation
  • 1997
Inhibition of O6-alkylguanine-DNA alkyltransferase often restores sensitivity to the chloroethlylnitrosoureas although evidence is accumulating that other repair mechanisms may also contribute to the resistance phenomenon.

Degradation of carmustine in aqueous media.

The degradation rate of car mustine was investigated in buffered aqueous media at several pH values and general acid and specific base catalysis was demonstrated for the degradation of carmustine.