Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential

Опубликована: Авг. 29, 2023

Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch of chemistry explains predicts the behavior chemical reactions based on electronic structure molecules. Conceptual Density Functional (CDFT) Computational Peptidology (CP) computational approaches used to study atoms, molecules, peptides. In this study, we present results our investigation reactivity ADMET properties A-H using novel approach called DFT-based (CDFT-CP). Our uses CDFT CP predict stability molecules understand peptides at molecular level. We also provide insight into their effectiveness, side effects, optimal dosage route administration. This sheds light as development highlights CDFT-CP other

Язык: Английский

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Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential

Pharmaceuticals, Год журнала: 2023, Номер 16(10), С. 1377 - 1377

Опубликована: Сен. 28, 2023

Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch of chemistry explains predicts the behavior chemical reactions based on electronic structure molecules. Conceptual Density Functional (CDFT) Computational Peptidology (CP) computational approaches used to study atoms, molecules, peptides. In this study, we present results our investigation reactivity ADMET properties A-H using novel approach called DFT-based (CDFT-CP). Our uses CDFT CP predict stability molecules understand peptides at molecular level. We also A–H provide insight into their effectiveness, side effects, optimal dosage route administration, as well targets. This sheds light development highlights CDFT-CP other

Язык: Английский

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Modular, Scalable Total Synthesis of Lapparbin with a Noncanonical Biaryl Linkage

Angewandte Chemie, Год журнала: 2024, Номер 136(42)

Опубликована: Июль 15, 2024

Abstract We report the development of a novel synthetic approach for highly strained atrop‐Tyr C‐6‐to‐Trp N‐1′ linkage, which can be executed on decagram scale using modular strategy involving palladium‐catalyzed C−H arylation followed by Larock macrocyclization. The first total synthesis lapparbin ( 1 ) was achieved applying this strategy. Furthermore, utilizing and macrocyclization, discovered in ), demonstrated to applicable various arbitrary biaryl linkages, including non‐natural types.

Язык: Английский

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Origin and characterization of cyclodepsipeptides: Comprehensive structural approaches with focus on mass spectrometry analysis of alkali‐cationized molecular species

Mass Spectrometry Reviews, Год журнала: 2024, Номер unknown

Опубликована: Авг. 21, 2024

Abstract Cyclodepsipeptides (CDPs) represent a huge family of chemically and structurally diverse molecules with wide ability for molecular interactions. CDPs are cyclic peptide‐related natural products made up both proteinogenic nonproteinogenic amino acids linked by amide ester bonds. The combined use different analytical methods is required to accurately determine their integral structures including stereochemistry, thus allowing deeper insights into often‐intriguing bioactivities possible usefulness. Our goal present the various developed characterize CDPs. Presently, Marfey's method NMR (nuclear magnetic resonance) still considered best characterizing CDP configuration. Nevertheless, electrospray‐high resolution tandem mass spectrometry (ESI‐HRMS/MS) great value efficiently resolving CDP's composition sequences. For instance, recent data shows that fragmentation cationized (e.g., [M + Li] Na] ) leads selective cleavage bonds specific product ions ( b series) useful get unprecedented sequence information. Thus, after brief presentation structure, biological functions, biosynthesis, we also provide historic overview these approaches as well advantages limitations special emphasis on emergence based HRMS/MS through fundamental works applications.

Язык: Английский

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Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G

Theoretical Chemistry Accounts, Год журнала: 2023, Номер 142(9)

Опубликована: Авг. 21, 2023

Язык: Английский

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