On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

FR Dutra, CS Silva, R Custodio - The Journal of Physical …, 2020 - ACS Publications
The direct method (HA (soln)⇌ A (soln)–+ H (soln)+) for calculating p K a of monoprotic acids
is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in …

[PDF][PDF] Recent advancements in spectrophotometric pKa determinations: a review

JH Berkhout, A Ram - Indian J. Pharm. Educ. Res, 2019 - ijper.org
The pKa value is a key feature in Absorption, Distribution, Metabolism and Excretion (ADME)
of drugs, thus knowing this value is critical in drug development. In this review, pKa values …

Natural Plant Extracts as Acid‐Base Indicator and Determination of Their pKa Value

N Kapilraj, S Keerthanan… - Journal of …, 2019 - Wiley Online Library
Commonly used indicators for acid‐base titrations are synthetic, and this work was focused
to identify the eco‐friendly natural indicators and to determine their pKa values. The …

Design, synthesis and evaluation of halogenated phenazine antibacterial prodrugs targeting nitroreductase enzymes for activation

K Liu, T Xiao, H Yang, M Chen, Q Gao… - RSC Medicinal …, 2023 - pubs.rsc.org
It is of great importance to develop new strategies to combat antibiotic resistance. Our lab
has discovered halogenated phenazine (HP) analogues that are highly active against …

Effect of cyclic substituents on the anti-cancer activity and DNA interaction of ruthenium (II) bis-phenanthroline dipyridoquinoline

EE Nyong-Bassey, AL Hicks, P Bergin… - Frontiers in Molecular …, 2023 - frontiersin.org
Introduction: Ruthenium (II) complexes have emerged recently as candidates for anti-cancer
therapy, where activity is related to lipohilicity, cellular localization, and specific interactions …

Design, Synthesis, and Evaluation of Carbonate-Linked Halogenated Phenazine-Quinone Prodrugs with Improved Water-Solubility and Potent Antibacterial Profiles

T Xiao, K Liu, Q Gao, M Chen, YS Kim, S Jin… - ACS infectious …, 2023 - ACS Publications
Pathogenic bacteria have devastating impacts on human health as a result of acquired
antibiotic resistance and innate tolerance. Every class of our current antibiotic arsenal was …

Compare and PASS− Fast screening of oral dosage forms for bioequivalence probability with the COMPASS software

D Danielak, D Myslitska, M Winiarski… - International Journal of …, 2024 - Elsevier
COMPASS is a novel tool for predicting the in vivo similarity of immediate-release oral
dosage forms. It bridges the gap between straightforward but purely mathematical f2 factor …

Pentamethine cyanine dyes with alkynyl group as perspective structure for conjugation with targeting moiety

AA Uspenskaia, IA Doroshenko… - Bioorganic & Medicinal …, 2025 - Elsevier
We report a modified carbocyanine-based asymmetric fluorescent dye, suitable for the azide-
alkyne cycloaddition reaction, that possesses promising photochemical properties (Φ fl= 0 …

Spectroscopic Determination of Dissociation Constants of Some 4-nitrobenzaldehyde-4-substituted phenyl-1-carbonylhydrazones in Sodium Hydroxide Media

MS Jankulovska, I Spirevska, V Dimova… - Current …, 2021 - ingentaconnect.com
Purpose: Hydrazones are a class of azomethines with a wide spectrum of pharmacological
properties that are influenced by the pH of the media. The purpose of this study was to …

[PDF][PDF] Structural Attributes of Organic Compounds for UV-Spectrophotometric Determination of Dissociation Constant-A Systematic Review.

N Thangavel, M Al Bratty, H Al Hazmi… - Oriental Journal of …, 2022 - researchgate.net
ABSTRACT UV-spectrophotometric determination of dissociation constant (pKa) is used
routinely in various research fields. This review highlights the structural attributes of organic …