Herbal concoction Unveiled: A computational analysis of phytochemicals' pharmacokinetic and toxicological profiles using novel approach methodologies (NAMs)

Current Research in Toxicology, Год журнала: 2023, Номер 5, С. 100118 - 100118

Опубликована: Янв. 1, 2023

Herbal medications have an extensive history of use in treating various diseases, attributed to their perceived efficacy and safety. Traditional medicine practitioners contemporary healthcare providers shown particular interest herbal syrups, especially for respiratory illnesses associated with the SARS-CoV-2 virus. However, current understanding pharmacokinetic toxicological properties phytochemicals these mixtures is limited. This study presents a comprehensive computational analysis utilizing novel approach methodologies (NAMs) investigate profiles syrup, leveraging in-silico techniques prediction tools such as PubChem, SwissADME, Molsoft's database. Although molecular dynamics, docking, broader system-wide analyses were not considered, future studies hold potential further investigation areas. By combining drug-likeness simulation, researchers identify diverse suitable complex medication development examining pharmacokinetic-toxicological phytopharmaceutical syrup. The focuses on solutions infections, goal adding pool all-natural treatments ailments. research has revolutionize environmental alternative by models innovative analytical enhanced therapeutic benefits explore network-based systems biology approaches deeper interactions biological systems. Overall, our offers valuable insights into concoction. paves way advancements medicine. we acknowledge need address aforementioned topics that adequately covered this research.

Язык: Английский

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Spiro Derivatives in the Discovery of New Pesticides: A Research Review

Journal of Agricultural and Food Chemistry, Год журнала: 2022, Номер 70(35), С. 10693 - 10707

Опубликована: Авг. 23, 2022

Spiro compounds are biologically active organic with unique structures, found in a wide variety of natural products and drugs. They do not readily lead to drug resistance due their mechanisms action have, therefore, attracted considerable attention regarding pesticide development. Analyzing structure-activity relationships (SARs) summarizing the characteristics spiro high activity crucial steps design development new pesticides. This review mainly summarizes insecticidal, bactericidal, fungicidal, herbicidal, antiviral, plant growth regulating functions provide insight for creation compound

Язык: Английский

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Coordination behavior, structural, statistical and theoretical investigation of biologically active metal-based isatin compounds

Chemical Papers, Год журнала: 2022, Номер 76(6), С. 3705 - 3727

Опубликована: Фев. 24, 2022

Язык: Английский

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Propagative isatin in organic synthesis of spirooxindoles through catalysis

Tetrahedron, Год журнала: 2023, Номер 134, С. 133308 - 133308

Опубликована: Фев. 14, 2023

Язык: Английский

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Rational design and combinatorial chemistry of ionizable lipids for RNA delivery

Journal of Materials Chemistry B, Год журнала: 2023, Номер 11(28), С. 6527 - 6539

Опубликована: Янв. 1, 2023

This review will delve into the crucial role of ionizable lipids in development lipid nanoparticles (LNPs) for efficient RNA delivery.

Язык: Английский

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Enhancing bioactive compound production in Salvia mirzayanii through elicitor application: Insights from in vitro and in silico studies

Food Bioscience, Год журнала: 2024, Номер 60, С. 104185 - 104185

Опубликована: Апрель 23, 2024

Язык: Английский

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Engaging Isatins in Multicomponent Reactions (MCRs) – Easy Access to Structural Diversity

The Chemical Record, Год журнала: 2021, Номер 21(4), С. 924 - 1037

Опубликована: Фев. 18, 2021

Abstract Multicomponent reactions (MCRs) are a valuable tool in diversity‐oriented synthesis. Its application to privileged structures is gaining relevance the fields of organic and medicinal chemistry. Isatin, due its unique reactivity, can undergo different MCRs, affording multiple interesting scaffolds, namely oxindole‐derivatives (including spirooxindoles, bis‐oxindoles 3,3‐disubstituted oxindoles) even, under certain conditions, ring‐opening occur that leads other heterocyclic compounds. Over past few years, new methodologies have been described for this important easily available starting material MCRs. In review, we explore these novelties, displaying them according structure final products obtained.

Язык: Английский

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Recent Advances on Direct Functionalization of Indoles in Aqueous Media

The Chemical Record, Год журнала: 2023, Номер 23(3)

Опубликована: Фев. 1, 2023

Abstract Indoles and their derivatives have dominated a significant proportion of nitrogen‐containing heterocyclic compounds play an essential role in synthetic medicinal chemistry, pesticides, advanced materials. Compared with conventional strategies, direct functionalization indoles provides straightforward access to construct diverse indole scaffolds. As we enter era emphasizing green sustainable utilizing environment‐friendly solvents represented by water demonstrates great potential synthesizing valuable derivatives. This review aims depict the critical aspects aqueous‐mediated over past decade discusses future challenges prospects this fast‐growing field. For convenience readers, is classified into three parts according bonding modes (C−C, C−N, C−S bonds), which focus on diversity derivatives, prominent chemical process, types catalyst systems mechanisms. We hope can promote development discovery novel practical organic methods aqueous phase.

Язык: Английский

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Identification of sulphonamide-tethered N -((triazol-4-yl)methyl)isatin derivatives as inhibitors of SARS-CoV-2 main protease

Journal of Enzyme Inhibition and Medicinal Chemistry, Год журнала: 2023, Номер 38(1)

Опубликована: Июль 11, 2023

SARS-CoV-2 pandemic in the end of 2019 led to profound consequences on global health and economy. Till producing successful vaccination strategies, healthcare sectors suffered from lack effective therapeutic agents that could control spread infection. Thus, academia pharmaceutical sector prioritise antiviral drug discovery. Here, we exploited previous reports highlighting anti-SARS-CoV-2 activities isatin-based molecules develop novel triazolo-isatins for inhibiting main protease (Mpro) virus, a crucial enzyme its replication host cells. Particularly, sulphonamide 6b showed promising inhibitory activity with an IC50= 0.249 µM. Additionally, inhibited viral cell proliferation IC50 4.33 µg/ml, was non-toxic VERO-E6 cells (CC50 = 564.74 µg/ml) displaying selectivity index 130.4. In silico analysis disclosed ability interact key residues active site, supporting obtained vitro findings.

Язык: Английский

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Isatin based 1,2,3-Triazole Derivatives as Antimicrobial Agents: Synthesis, In silico docking and Molecular Dynamics Simulations

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138378 - 138378

Опубликована: Апрель 28, 2024

Язык: Английский

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