مشخصات پژوهش

عنوان	DFT-Based QSAR Study of n-Alkanols and Fluorinated Alkanols
نوع پژوهش	مقاله ارائه شده کنفرانسی
کلیدواژه‌ها	Drug design, QSAR, DFT, anesthetic activity
چکیده	In this research asystematic effort has been made through QSAR (Quantitative Structure –Activity Relationship) to construct some meaningful relationships between structural descriptors and biological activities for Alkanols. Alkanols is an inhaled anesthetics drug with a simple chemical structure The Meyer-Overton hypothesis predicts that the potency of conventional inhaled anesthetics correlates inversely with lipophilicity: minimum alveolar anesthetic concentration (MAC) (0.156 +/- 0.072 atm) is one-tenth that found for conventional anesthetics, whereas the product for MAC x the octanol/gas partition coefficient (1.72 +/- 1.19) is similar to that for conventional anesthetics. These normal alkanols also have much greater affinities for water than conventional anesthetics. whether fluorination lowers alkanol saline/gas partition coefficients (decreases polarity) while sustaining or increasing lipid/gas partition coefficients, and whether alkanols with lower saline/gas partition coefficients had products of MAC x olive oil or octanol/gas partition coefficients that approached or exceeded those of conventional anesthetics. Many chemical and biological reactions occur in water where the polar and ionic processes are much more favorable than in the gas phase. One of the most successful solvation models is the conductor-like polarizable continuum model (CPCM).
پژوهشگران	احمدرضا مهدی پور (نفر چهارم)، محمد علی صفر پور (نفر سوم)، مریم کیخائی (نفر دوم)، خالد عزیزی (نفر اول)