Conformational polymorphism in a mononuclear phosphanegold(I) thiocarbamato species, Cy₃PAu[SC(OEt)=N(C₆H₄Cl-3)]

Zeitschrift für Kristallographie - Crystalline Materials, Год журнала: 2025, Номер unknown

Опубликована: Март 28, 2025

Abstract Two polymorphs of Cy 3 PAu[SC(OEt)=N(C 6 H 4 Cl-3)], that is a triclinic form ( P 1 ‾ $\overline{1}$ with Z ′ = 1; the α -form) and monoclinic 2 1 / c ; β have been characterised. The molecular structures feature linear P–Au–S coordination geometries close intramolecular Au⋯O(ethoxy) contacts 3.1552(17) 3.097(2) Å for - -forms, respectively. major conformational differences between relates to relative orientations thiocarbamato anions cyclohexylphosphane ligands. Computational chemistry shows be isoenergetic (single-point calculations) practically zero barrier interconversion. An analysis packing highlights importance cyclohexyl-C–H···S(thiolate) methyl-C–H···π(chlorophenyl) in crystal -form, π(chlorophenyl)···π(chlorophenyl) -form. While similarities are apparent solid-state luminescence spectra, different electronic transitions responsible spectroscopic observations.

Язык: Английский

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Virtual Screening of Pharmaceutical Cocrystals Using Machine Learning Algorithms

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Апрель 25, 2025

Язык: Английский

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Resources for Accelerating Medicine Discovery

Burger's Medicinal Chemistry and Drug Discovery, Год журнала: 2025, Номер unknown, С. 1 - 57

Опубликована: Май 26, 2025

Abstract Using artificial intelligence and machine learning, computational tools are increasingly accelerating new medicine discovery. Applications to the stages of drug discovery, including target identification, hit lead optimization, developability assessment, described. This chapter provides a compilation databases, software packages, web‐based applications for evaluation, optimization molecules.

Язык: Английский

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Virtual Screening, Polymorphism, and Formation Thermodynamics Study of Riluzole Multicomponent Crystals with Dihydroxybenzoic Acids

Crystal Growth & Design, Год журнала: 2024, Номер unknown

Опубликована: Окт. 30, 2024

Язык: Английский

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Two-Component Molecular Crystals: What Is the Difference between Drug–Drug, Drug–GRAS, and CF–CF Databases? Evaluation of Melting Points and Ideal Solubility of Unknown Co-crystals

Crystal Growth & Design, Год журнала: 2021, Номер 21(9), С. 5058 - 5071

Опубликована: Июль 26, 2021

Based on literature analysis, we have built a database containing fusion temperatures and enthalpies of two-component molecular co-crystals individual compounds (2170 co-crystals). The distribution functions crystals been analyzed using their temperatures, both for the as whole separately Drug–Drug, Drug–generally recognized safe (GRAS), Drug–CF, CF1–CF2 databases. A comparative analysis has done co-crystal by classes compounds, I ("Between"), II ("Higher"), III ("Low"), general six small Correlation equations connecting melting points components obtained, which enabled us to design with predictable temperatures. effect difference between probability formation different groups (I–III) analyzed. An approach developed evaluating ideal solubility based knowledge one only.

Язык: Английский

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A Comprehensive Review on Theoretical Screening Methods for Pharmaceutical Cocrystals

Journal of Molecular Structure, Год журнала: 2024, Номер 1321, С. 139868 - 139868

Опубликована: Сен. 1, 2024

Язык: Английский

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Evaluating Experimental, Knowledge-based and Computational Cocrystal Screening methods to advance Drug-Drug Cocrystal Fixed-dose Combination development

European Journal of Pharmaceutical Sciences, Год журнала: 2024, Номер 203, С. 106931 - 106931

Опубликована: Окт. 9, 2024

Fixed-dose combinations (FDCs) offer significant advantages to patients and the pharmaceutical industry alike through improved dissolution profiles, synergistic effects extended patent lifetimes. Identifying whether two active ingredients have potential form a drug-drug cocrystal (DDC) or interact is an essential step in determining most suitable type of FDC formulate. The lack coherent strategies determine if that can be co-administered cocrystal, has significantly impacted DDC commercialisation. This review aims accelerate development FDCs DDCs by evaluating existing experimental, knowledge-based computational screening methods; background their development, application for cocrystals DDCs, limitations are discussed. evaluation provided this will act as guide selecting methods development.

Язык: Английский

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Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation

Crystal Growth & Design, Год журнала: 2020, Номер 21(1), С. 449 - 461

Опубликована: Дек. 1, 2020

A rational coformer screening methodology was adopted to identify new multicomponent solid preformulations of the 2-aryl propionate class nonsteroidal anti-inflammatory drugs. The performed using a modified molecular electrostatic potential based site–pair interaction energy computations used in conjunction with free cocrystal formation calculations attain better predictability. computational results were validated against available experimental data and for optimizing drug zaltoprofen. polymorph three forms zaltoprofen reported study, which exhibits up four times enhancement solubility than that marketed form. We also report one salt two cocrystals (+)-ibuprofen, from same family. In hindsight, we propose incorporating secondary heteromeric interactions formed by homo/heterodimer differences improving predictability (MESP) screening.

Язык: Английский

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Cocrystallization as a tool to stabilize liquid active ingredients

Crystallography Reviews, Год журнала: 2021, Номер 27(2), С. 102 - 123

Опубликована: Апрель 3, 2021

Cocrystallization is an extensively used method in Crystal Engineering for tuning the properties of target compounds by pairing them with ad-hoc selected molecular partners (i.e. coformers) a stoichiometric ratio within same crystal structure. The formation new intermolecular network significantly alters physical–chemical final material, becoming crucial applications such as pharmaceutical, agrochemical and nuctraceutical where cocrystals are largely investigated. Although, majority reported literature so far generally made coformers which solid at room temperature, there no restriction using liquid or low melting coformer. This contribution aims reviewing some significant cases cocrystallization to stabilize ingredients, that poorly stable their manufacturing, transportation, storage conditions present considerable environmental, logistical, cost-related challenges.

Язык: Английский

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Halogen and Hydrogen Bond Motifs in Ionic Cocrystals Derived from 3-Halopyridinium Halogenides and Perfluorinated Iodobenzenes

Crystal Growth & Design, Год журнала: 2021, Номер 21(11), С. 6044 - 6050

Опубликована: Окт. 13, 2021

Four halopyridinium salts, 3-chloro- and 3-bromopyridinium chlorides bromides, have been successfully cocrystallized with two ditopic perfluorinated iodobenzenes, 1,4-diiodotetrafluorobenzene 1,2-diiodotetrafluorobenzene. These halogen bond donor molecules were chosen because the different positionings of atoms can lead to supramolecular architectures. In this work, we present insight into acceptor potential chloride bromide ions, as well chlorine bromine substituted on pyridinium ring when combined expectedly very strong hydrogen bonds between ions free halogenide anions. A series eight cocrystals obtained in which three pairs isostructural formed. Dominant interactions charge-assisted cations ions.

Язык: Английский

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