A previously reported chromatographic method to determine the 1-octanol/water partition coefficient (log P(o/w)) of organic compounds is used to estimate the hydrophobicity of bases, mainly commercial drugs with diverse chemical nature and pK(a) values higher than 9. For that reason, mobile phases buffered at high pH to avoid the ionization of the solutes and three different columns (Phenomenex Gemini NX, Waters XTerra RP-18 and Waters XTerra MS C(18)) with appropriate alkaline-resistant stationary phases have been used. Non-ionizable substances studied in previous works were also included in the set of compounds to evaluate the consistency of the method. The results showed that all the columns provide good estimations of the log P(o/w) for most of the compounds included in this study. The Gemini NX column has been selected to calculate log P(o/w) values of the set of studied drugs, and really good correlations between the determined log P(o/w) values and those considered as reference were obtained, proving the ability of the procedure for the lipophilicity assessment of bioactive compounds with very different structures and functionalities.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.chroma.2011.07.002 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Molecular modelling and antimicrobial activity of newly synthesized benzothiazolo[3,2-]pyrimidine clubbed thiazole derivatives.
Heliyon
October 2024
Department of Chemistry, Faculty of Science, Umm Al-Qura University, Makkah, 24230, Saudi Arabia.
A series of benzothiazolopyrimidine-thiazole conjugates , , and were produced through the reactions of 8-acetylbenzothiazolopyrimidine-thiosemicarbazone compound with chloroacetone, (un)substituted phenacyl chlorides, and ethyl chloroacetate, respectively. Based on DFT study, the synthesized conjugates had a twisted shape, except for the parent benzothiazolopyrimidine and its thiosemicarbazone compound , which were flat. The study of FMO's also showed that the substituted thiazole derivatives and have equivalent configurations of HOMO and LUMO, as well as exhibiting the least FMO's gap (ΔE).
View Article and Find Full Text PDFIn silico investigation of cannabinoids from leaves as a potential anticancer drug to inhibit MAPK-ERK signaling pathway and EMT induction.
In Silico Pharmacol
May 2024
AMITD Department of Pharmacology, School of Clinical Medicine, Faculty of Health Sciences, University of the Free State, Bloemfontein, 9300 South Africa.
Unlabelled: Genes related to MAPK-ERK signaling pathways, and epithelial-mesenchymal transition induction is evolutionarily conserved and has crucial roles in the regulation of important cellular processes, including cell proliferation. In this study, six cannabinoids from were docked with MAPK-ERK signaling pathways to identify their possible binding interactions. The results showed that all the cannabinoids have good binding affinities with the target proteins.
View Article and Find Full Text PDFSilver Nanoparticles from Saudi and Syrian Black Cumin Seed Extracts: Green Synthesis, ADME, Toxicity, Comparative Research, and Biological Appraisal.
J Pharm Bioallied Sci
December 2023
Department of Pharmaceutical Sciences, Sir J. C. Bose Technical Campus Bhimtal, Kumaun University, Nainital, Uttarakhand, India.
Objective: The current study's objective is to highlight the value of using plant resources to identify key bioactive molecules and implement green chemistry in research and development to meet market demand.
Materials And Methods: The black cumin seeds (Saudi and Syria originated) were utilized to make silver nanoparticles (Ag-NPs), which were subsequently confirmed using a UV spectrophotometer and color analysis of reaction mixtures. The antibacterial activity of Ag-NPs was tested against , K.
Target Specific Uptake of a Newly Synthesized Radiolabeled 5α-Reductase Inhibitor "Tc-99m-17-Oxo-17a-Aza-D-Homo-5-Androsten-3β-yl Phenoxyacetate (Tc-99m-17a-Aza Steroid)" in Rat Prostatic Neoplastic Lesions.
Indian J Nucl Med
July 2022
Centre for Nuclear Medicine (UIEAST), Panjab University Chandigarh, India.
Objective: Considering the 5α-reductase (5AR) inhibitory activity of the oximes and the importance of the ester group in increasing the anti-androgenic property, we reasoned to synthesize a compound having a lactam group in ring D and an ester group at the 3 β position of the androsterone nucleus. The study aims to radiolabel 17-oxo-17a-aza-D-homo-5-androsten-3β-yl phenoxyacetate (17a-aza steroid) with Tc-99m to evaluate its targeted uptake in experimentally induced prostate carcinogenesis in rats.
Materials And Methods: The prediction of the optimal interaction and binding affinity of Tc-99m-17-oxo-17a-aza-D-homo-5-androsten-3 β-ylphenoxyacetate (Tc-99m-17a-aza steroid) toward 5AR inhibitor was done using Biopredicta Vlife MDS tool.
Synthesis and potential vasorelaxant effect of a novel ruthenium-based nitro complex.
J Inorg Biochem
March 2022
Department of Physiology and Pharmacology, School of Medicine, Federal University of Ceará, Coronel Nunes de Melo St., 1127, 60.430-275 Fortaleza, CE, Brazil; Drug Research and Development Center (NPDM), Federal University of Ceará, Coronel Nunes de Melo St., 1000, 60.430-275 Fortaleza, CE, Brazil.
This study aimed to investigate the synthesis and potential vasodilator effect of a novel ruthenium complex, cis-[Ru(bpy)(2-MIM)(NO)]PF (bpy = 2,2'-bipyridine and 2-MIM = 2-methylimidazole) (FOR711A), containing an imidazole derivative via an in silico molecular docking model using β1 H-NOX (Heme-nitric oxide/oxygen binding) domain proteins of reduced and oxidized soluble guanylate cyclase (sGC). In addition, pharmacokinetic properties in the human organism were predicted through computational simulations and the potential for acute irritation of FOR711A was also investigated in vitro using the hen's egg chorioallantoic membrane (HET-CAM). FOR711A interacted with sites of the β1 H-NOX domain of reduced and oxidized sGC, demonstrating shorter bond distances to several residues and negative values of total energy.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!