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Theoretical and experimental study on lipophilicity and wound healing activity of ginger compounds

Asian Pacific Journal of Tropical Biomedicine 2014年第4期4卷 329-333页

作者： Mohammed Afroz Bakht Mohammed F.Alajmi Perwez Alam Aftab Alam Prawez Alam Tariq Mohammed Aljarba Department of Pharmaceutical Chemistry College of PharmacySalman Bin AbdulAziz University Department of Pharmacognosy College of PharmacyKing Saud University Department of Pharmacognosy College of PharmacySalman Bin AbdulAziz University

Objective:To correlate the chromatographic and computational method to calculate lipophilicity of selected ginger compounds and to observe the effects of log P on wound ***:Mixtures of acetonitrile and water with acetonitrile content between 95%and 50%v/v in 5%increments were kept separately in 10 different chromatographic chambers,saturated with solvent for 2 *** were observed under UV light atλ=254 nm p-anisaldehyde used as a spraying reagent Theoretical calculation was done using the Alogps 2.1 online program at ***/lab/*** percentage wound contraction,five groups of animal(mice)(25-30 g)of either sex were *** were created on dorsal surface of animals using toothed forceps,scalpel and pointed *** wound areas were calculated using vernier *** making wound mice were orally administered 35 mg/kg 6-shogoal,6-gingerol,8-gingerol and 10-gingerol *** E as the control group received tap ***:The Iipophilicity values determined in thin layer chromatography were correlated with the theoretically calculated various log P by linear regression *** correlations were found between log P values calculated by software program and the experimental reversedphase thin-layer chromatography *** of wound healing property of ginger compounds is directly dependent on lipophilieity *** lipophilic compound has highest ***:Experimentally determined lipophilieity(R_(MO))values were correlated with log P determined by software's and found ***(R_(MO)is a useful parameter for the determination and prediction of biological activity of ginger compounds.

关键词： lipophilicity RP-TLC R_(MO) Calculated partition coefficient Wound healing

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Quantum Chemistry Prediction of Molecular lipophilicity Using Semi-Empirical AM1 and Ab InitioHF/6-311++G Levels

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Computational Chemistry 2017年第1期5卷 38-50页

作者： Ouanlo Ouattara Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR-SFA Université Nangui Abrogoua Abidjan C&ocirc te d’Ivoire

Reliable prediction of lipophilicity in organic compounds involves molecular descriptors determination. In this work, the lipophilicity of a set of twenty-three molecules has been determined using up to eleven quantum various descriptors calculated by means of quantum chemistry methods. According to Quantitative Structure Property Relationship (QSPR) methods, a first set of fourteen molecules was used as training set whereas a second set of nine molecules was used as test set. Calculations made at AM1 and HF/6-311++G theories levels have led to establish a QSPR relation able to predict molecular lipophilicity with over 95% confidence.

关键词： Molecular lipophilicity Molecular Descriptors Quantum Chemistry Statistical Analysis

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Influence of different layers of skin on the percutaneous absorption of drugs with different lipophilicity

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Journal of Medical Colleges of PLA(China) 2002年第2期17卷 152-156页

作者：李国锋神山文男刘立捷山本昌陈建海 Department of Clinical Pharmacology Nanfang Hospital First Military Medical University Guangzhou 510515 China Department of Biopharmaceutics Kyoto Pharmaceutical University Misasagi Yamashinaku Kyoto 607-8414 Japan

Objectives: To evaluate the barrier function of different skin layers in the process of percutaneous drug absorption. Methods: In vitro permeability via intact or stripped skin of 6 drugs (5-fluorouracil, theo-phylline, hydroquinone, barbital, isosorbide dinitrate and ketoprofen) with a wide span of lipophilicity were investigated in the patch dosage forms. Results: Characteristic parabolic relations was observed between the permeability (Kp, cm/h) of the drugs with different lipophilicity and their LogPc via either intact or stripped skin. However, due to the absence of the stratum corneum, increased Kp ratio for the tested drugs was proportional to their solubility in water other than their LogKp. When isopropyl myristate was used as absorption promoter of the drugs, the parabolic relationship no longer existed. For the intact skin, increase of Kp ratio of the drugs was enhanced resulting from IPM as drug's LogPc decreased. On the other hand, in the case of stripped skin, this enhancement was positively related to the solubility of the drugs in IPM. Conclusion : These data and methods present a novel approach to describe percutaneous drug absorption via damaged or diseased skin.

关键词： stratum corneum percutaneous absorption solubility lipophilicity isopropyl myristate

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Activity Trends in Desoxy Anthrapyrazoles: The Influence of Molar Volume, Polarizability and lipophilicity of N2C5Side Chains on Their Anticancer Response

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Computational Chemistry 2020年第2期8卷 17-26页

作者： Howida A. Hashim Mohamed Osman M. A. El-Fakii Ahmed Elsadig M. Saeed Department of Science Faculty of Education Sudan University of Science and Technology Khartoum Sudan Department of Basic Science Faculty of Engineering Science Omdurman Islamic University Khartoum Sudan Department of Chemistry Faculty of Science Sudan University of Science and Technology Omdurman Sudan

QSAR methodology was used to assess the effects of lipophilicity (logP), molar volume (MV) and polarizability (pl) of the side chains at N2 and C5 of 20 known desoxy anthrapyrazoles on their in vitro anticancer activity expressed as the negative logarithm of the inhibitory concentration of 50% of L1210 murine leukemia cell line (1/logIC50). The main data set shows poor correlations between biological response and the descriptors with exception of MV of the C5 side chain, where a moderate correlation was discerned ( =0.60, n = 18, two outliers). To extract more information regarding mechanism, the main data set was visually classified to three clusters depending on N2 side chain. Cluster 1 containing six 5-substituted 2-[(2-hydroxyethyl) amino] ethyl anthrapyrazoles;cluster 2 contains ten 5-subsitutes 2-(diethyl amino) ethyl anthrapyrazoles and cluster 3 contains four anthrapyrazoles with miscellaneous substituents at both N2 and C5. For cluster 1, MV and pl of C5 show high correlation with biological response (R2’s = 0.75 and 0.72 respectively) while logP gives a weak correlation (R2 = 0.44). For cluster 2, the correlations of logP and pl of C2side chain are higher (=0.66 and 0.62 respectively) compared with MV (=0.16). Cluster 3 shows very poor correlation with all descriptors (~0.3). This indicates mechanistic distinction between the three clusters. Derived descriptors which represent the difference between the descriptors of N2 and C5 side chains where used to explore the presence of interplay between these descriptors in affecting variability of the biological response.

关键词： Polarizability Molar Volume lipophilicity Anthrapyrazoles Murine

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Corn cob modified by lauric acid and ethanediol for emulsified oil adsorption

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Journal of Central South University 2015年第6期22卷 2096-2105页

作者：季振林海陈月芳董颖博 Muhammad Imran Civil and Environmental Engineering School University of Science and Technology Beijing

Corn cob is a naturally renewable material with developed micropore and hydrophobic characteristics, which enables it to show good oil adsorption capacity. In order to improve oil adsorption capacity, corn cob was modified with lauric acid and ethanediol. The structure of raw and modified corn cob was investigated using Fourier transform infrared(FTIR) spectroscopy, scanning electron microscopy(SEM), Brunauer-Emmett-Teller(BET) method, thermogravimetric analysis(TGA) and Ze Ta potential analyzer. The effects of p H level, adsorption time, adsorbent dosage, and initial oil concentration on oil absorbency of corn cob were studied. The results indicate that the modification significantly improved the lipophilicity of corn cob, making the modified corn cob with much better adsorption capacity on oil absorbency. Compared with raw corn cob, the maximum saturated adsorption capacity of modified corn cob is 16.52 mg/g at p H 5, and the increasing percentage is found to be 141%, which indicates that the modification causes a better adsorption capacity for oil removal. In addition, due to high oil adsorption capacity, affordable price and low secondary pollution, the modified corn cob could be considered promising alternative for the traditional oil adsorbent to clean up the emulsified oily water.

关键词： emulsified oil corn cob lauric acid ethanediol lipophilicity

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Synthesis of Caffeic Acid Sulphonamide Derivatives and Preliminary Exploration of Their Biological Applications

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Chemical Research in Chinese Universities 2020年第5期36卷 795-803页

作者： PENG Xiaoyu ZHAO Anran HUANG Kelin HU Tingju LIU Burning HUANG Yan CHEN Hailan CHAI Ling LIN Cuiwu School of Chemistry and Chemical Engineeting Guangxi UniversityNanning 530004P.R.China School of Animal Science and Technology Guangxi UniversityNanning 530004P.R.China Laboratory Medicine Department First.Affiliated Hospital of Guangxi Medical UniversityNanning 530021P.R.China Guangxi Key Laboratory of Traditional Chinese Medicine Quality Standards Guangxi Institute of Traditional Medical and Pharmaceutical SciencesNanning 530022P.R.China China Academy of Science and Technology Development Guangxi Branch Nanning 530022P.R.China

Stnictural modification of native compounds is an effective way to develop new dmgs with increased pharmacological activities and improved material *** this study,cafteic acid sulphonamide derivatives(CSs)were synthesised by conjugating sulphonamides to the backbone of cafteic *** structures of these derivatives were elucidated by means of Fourier traiisfonn infrared spectroscopy(FTIR),1H NMR,13C NMR,and electrospray ionization mass spectroscopy(ESI-MS).A content determination method was established by ultraviolet *** lipophilicity,2,2-diphenyl-l-picrylhydrazy free radical(DPPH)scavenging capacity,anti-coagulant eitects,anti-bacterial activity,cytotoxicity,in vitro anti-proliterative activity against tumour cells,and the ability of the compounds to promote the proliferation of chondrocytes were *** results indicate that CSs exliibit strong DPPH scavenging activity,high lipophilicity,good anti-coagulant activities,wide anti-bacterial activity range,low cytotoxicity,and an excellent ability to promote chondrocyte proliferation.

关键词： Cafteic acid Sulphonamide lipophilicity Anti-oxidant Cytotoxicity

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Acid-base and lipophilic properties of peptide nucleic acid derivatives

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Journal of Pharmaceutical Analysis 2021年第5期11卷 638-645页

作者： Pramod Thakare Francesca Vasile Maura Vallaro Sonja Visentin Giulia Caron Emanuela Licandro Silvia Cauteruccio Department of Chemistry University of Milan20133MilanItaly Molecular Biotechnology&Health Sciences Department University of Turin10135TurinItaly

The first combined experimental and theoretical study on the ionization and lipophilic properties of peptide nucleic acid(PNA)derivatives,including eleven PNA monomers and two PNA decamers,is *** acidity constants(pKa)of individual acidic and basic centers of PNA monomers were measured by automated potentiometric pH titrations in water/methanol solution,and these values were found to be in agreement with those obtained by MoKa *** results indicate that single nucleobases do not change their pKa values when included in PNA monomers and *** addition,immobilized artificial membrane chromatography was employed to evaluate the lipophilic properties of PNA monomers and oligomers,which showed the PNA derivatives had poor affinity towards membrane phospholipids,and confirmed their scarce cell penetrating ***,our study not only is of potential relevance to evaluate the pharmacokinetic properties of PNA,but also constitutes a reliable basis to properly modify PNA to obtain mimics with enhanced cell penetration properties.

关键词： Peptide nucleic acids Ionization properties Potentiometric pH titration Immobilized artificial membrane chromatography lipophilicity

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Ocular prodrugs: Attributes and challenges

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Asian Journal of Pharmaceutical Sciences 2021年第2期16卷 175-191页

作者： Jagpreet kour Neha Kumari Bharti Sapra Department of Pharmaceutical Sciences and Drug Research Punjabi UniversityPatiala 147001India

Ocular drug delivery is one of the most attention-grabbing and challenging endeavors among the numerous existing drug delivery *** a drug delivery point of view,eye is an intricate organ to investigate and *** spite of many limitations,advancements have been made with the intention of improving the residence time or permeation of the drug in the ocular *** bioavailability of topically administered drugs is the major issue pertaining to ocular drug *** efforts have been made towards improving precorneal residence time and corneal penetration,***,prodrugs and ionpairing,*** approach(chemical approach)has been explored by the formulation scientists to optimize the physicochemical and biochemical properties of drug molecules for improving ocular *** of ocular prodrugs is a challenging task as they should exhibit optimum chemical stability as well as enzymatic liability so that they are converted into parent drug after administration at the desired *** review will encompass the concept of derivatization and recent academic and industrial advancements in the field of ocular *** progression in prodrug designing holds a potential future for ophthalmic drug delivery.

关键词： Bioavailability Corneal permeability Esterase Stability lipophilicity Ocular prodrugs

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Sulfonated carbon materials with hydrophilic and lipophilic properties

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Journal of Energy Chemistry 2014年第2期23卷 156-163页

作者： Yupei Zhao Hui Chen Yu'an Huang Yu Zhao Yuchuan Fu Jianyi Shen Laboratory of Mesoscopic Chemistry School of Chemistry and Chemical EngineeringNanjing University

Two acidic carbon materials （H-PRC and HS-C） were used as catalysts for the condensation reaction of methanol with formaldehyde to produce dimethoxymethane （DMM） in aqueous solution （hydrophilic system） and for the etherification of isopentene with methanol to produce tert amyl methyl ether （TAME） in toluene solution （lipophilic system）. Microcalorimetric adsorptions of water and benzene showed that the HS-C was highly hydrophilic without the lipophilicity, while the H-PRC exhibited both the hydrophilicity and lipophilicity. Thus, the HS-C was well dispersed in aqueous solution and difficult to separate from it. On the other hand, the H-PRC was highly active, more active than the acidic resin （D008） and sulfuric acid, for the synthesis of DMM in aqueous solution. The H-PRC was also highly active, more active than the HS-C, for the etherification of isopentene with methanol to produce TAME in toluene solution, probably owing to its amphiphilic surface property as well as its strong surface acidity as measured by the microcalorirnetric adsorption of NH3.

关键词： acidic carbon materials surface acidity hydrophilicity lipophilicity condensation reaction of methanol with formaldehyde etherification ofisopentene with methanol

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Quantitative Structure-Activity Relationship Study of Some Antipsychotics by Multiple Linear Regressions

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American Journal of Analytical Chemistry 2014年第5期5卷 335-342页

作者： Danica S.Peruskovic Nikola R.Stevanovic Aleksandar D.Lolic Milan R.Nikolic Rada M.Baosic Faculty of Chemistry University of BelgradeStudentski trg 12-16BelgradeSerbia

The retention behavior and lipophilicity parameters of some antiphychotics were determined using reversed-phase thin layer chromatography. Quantitative structure-activity relationships studies have been performed to correlate the molecular characteristics of observed compounds with their retention as well as with their chromatographically determinated lipophilicity parameters. The effect of different organic modifiers (acetone, tetrahydrofuran, and methanol) has been studied. The retention of investigated compounds decreases linearly with increasing concentration of organic modifier. The chemical structures of the antipsychotics have been characterized by molecular descriptors which are calculated from the structure and related to chromatographically determinated lipophilicity parameters by multiple linear regression analysis. This approach gives us the possibility to gain insight into factors responsible for the retention as well as lipophilicity of the investigated set of the compounds. The most prominent factors affecting lipophilicity of the investigated substances are Solubility, Energy of the highest occupied molecular orbital, and Energy of the lowest unoccupied molecular orbital. The obtained models were used for interpretation of the lipophilicity of the investigated compounds. The prediction results are in good agreement with the experimental value. This study provides good information about pharmacologically important physico-chemical parameters of observed antipsychotics relevant to variations in molecular lipophilicity and chromatographic behavior. Established QSAR models could be helpful in design of novel multitarget antipsychotic compounds.

关键词： Antipsychotics lipophilicity Quantitative Structure-Activity Relationships Reversed-Phase Thin Layer Chromatography

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