Jolanta Jaskowska

Bio: Jolanta Jaskowska is an academic researcher. The author has contributed to research in topics: Medicine & Chemistry. The author has an hindex of 3, co-authored 7 publications receiving 34 citations.

Zirconium-Based Metal–Organic Frameworks as Acriflavine Cargos in the Battle against Coronaviruses—A Theoretical and Experimental Approach

Abstract: In this study, we present a complementary approach for obtaining an effective drug, based on acriflavine (ACF) and zirconium-based metal–organic frameworks (MOFs), against SARS-CoV-2. The experimental results showed that acriflavine inhibits the interaction between viral receptor-binding domain (RBD) of spike protein and angiotensin converting enzyme-2 (ACE2) host receptor driving viral cell entry. The prepared ACF@MOF composites exhibited low (MOF-808 and UiO-66) and high (UiO-67 and NU-1000) ACF loadings. The drug release profiles from prepared composites showed different release kinetics depending on the local pore environment. The long-term ACF release with the effective antiviral ACF concentration was observed for all studied ACF@MOF composites. The density functional theory (DFT) calculations allowed us to determine that π–π stacking together with electrostatic interaction plays an important role in acriflavine adsorption and release from ACF@MOF composites. The molecular docking results have shown that acriflavine interacts with several possible binding sites within the RBD and binding site at the RBD/ACE2 interface. The cytotoxicity and ecotoxicity results have confirmed that the prepared ACF@MOF composites may be considered potentially safe for living organisms. The complementary experimental and theoretical results presented in this study have confirmed that the ACF@MOF composites may be considered a potential candidate for the COVID-19 treatment, which makes them good candidates for clinical trials.

New Arylpiperazines with Flexible versus Partly Constrained Linker as Serotonin 5‐HT1A/5‐HT7 Receptor Ligands.

Abstract: A variety of new arylpiperazine and related tetrahydroisoquinoline derivatives are synthesized and evaluated for their potential as serotonin receptor ligands.

Space-Confined Strategy toward Large-Area Two-Dimensional Single Crystals of Molecular Materials

Abstract: Two-dimensional molecular crystals (2DMCs) are a promising candidate for flexible and large-area electronics. Their large-area production requires both low nuclei density and 2D crystal growth mode. As an emerging type of material, their large-area production remains a case-by-case practice. Here we present a general, efficient strategy for large-area 2DMCs. The method grows crystals on water surface to minimize the density of nuclei. By controlling the interfacial tension of the water/solution system with a phase transfer surfactant, the spreading area of the solvent increases tens of times, leading to the space-confined 2D growth of molecular crystals. As-grown sub-centimeter-sized 2DMCs floating on the water surface can be easily transferred to arbitrary substrates for device applications.

Heteroaryl compounds and methods of use thereof

Abstract: Provided herein are heteroaryl compounds, methods of their synthesis, pharmaceutical compositions comprising the compounds, and methods of their use. In one embodiment, the compounds provided herein are useful for the treatment, prevention, and/or management of various disorders, such as CNS disorders and metabolic disorders, including, but not limited to, e.g., neurological disorders, psychosis, schizophrenia, obesity, and diabetes.

Ligand-Optimized Homology Models of D1 and D2 Dopamine Receptors: Application for Virtual Screening

Abstract: Recent breakthroughs in crystallographic studies of G protein-coupled receptors (GPCRs), together with continuous progress in molecular modeling methods, have opened new perspectives for structure-based drug discovery. A crucial enhancement in this area was development of induced fit docking procedures that allow optimization of binding pocket conformation guided by the features of its active ligands. In the course of our research program aimed at discovery of novel antipsychotic agents, our attention focused on dopaminergic D2 and D1 receptors (D2R and D1R). Thus, we decided to investigate whether the availability of a novel structure of the closely related D3 receptor and application of induced fit docking procedures for binding pocket refinement would permit the building of models of D2R and D1R that facilitate a successful virtual screening (VS). Here, we provide an in-depth description of the modeling procedure and the discussion of the results of a VS benchmark we performed to compare efficiency of ...

Synthesis of New Azo Compounds Based on N-(4- Hydroxypheneyl)maleimide and N-(4-Methylpheneyl)maleimide

Abstract: Maleic anhydride was reacted with p -aminophenol and p -toluidine in the presence of di-phosphorus pentoxide (P 2 O 5 ) as a catalyst to produce two compounds: N -(4-hydroxy-phenyl)maleimide ( I ) and N -(4-methylphenyl)maleimide ( II ). The new azo compounds I(a-c) and II(a-c) were prepared by the reaction of I and II with three different aromatic amines, namely aniline, p -aminophenol and p -toluidine. The structures of these compounds were confirmed by CHN, FT-IR, 1 H-NMR, 13 C-NMR, mass spectrum and UV/Vis spectroscopy. Keywords: synthesis; azo compounds; aromatic amines; N-(4-hydroxylpheneyl)maleimide 1. Introduction Small molecules and macromolecules containing imide groups exhibit great electrical properties, good solubility in polar media, resistance to hydrolysis and high thermal stability [1-8]. Due to their excellent properties many efforts have been made to produce different compounds containing imide groups consisting of two carbonyl groups bound to nitrogen. The most common unsubstituted cyclic imides were prepared by heating dicarboxylic acids or their anhydrides with reactants including ammonia, urea, formamide lithium nitride or primary amines [9-12], but the reaction needs to be carried out at high temperatures for efficient ring closure. Recently, attempts at preparing imide compounds either by the

Synthesis of the Pitstop family of clathrin inhibitors

Abstract: This protocol describes the synthesis of two classes of clathrin inhibitors, Pitstop 1 and Pitstop 2, along with two inactive analogs that can be used as negative controls (Pitstop inactive controls, Pitnot-2 and Pitnot-2-100). Pitstop-induced inhibition of clathrin TD function acutely interferes with clathrin-mediated endocytosis (CME), synaptic vesicle recycling and cellular entry of HIV, whereas clathrin-independent internalization pathways and secretory traffic proceed unperturbed; these reagents can, therefore, be used to investigate clathrin function, and they have potential pharmacological applications. Pitstop 1 is synthesized in two steps: sulfonation of 1,8-naphthalic anhydride and subsequent reaction with 4-amino(methyl)aniline. Pitnot-1 results from the reaction of 4-amino(methyl)aniline with commercially available 4-sulfo-1,8-naphthalic anhydride potassium salt. Reaction of 1-naphthalene sulfonyl chloride with pseudothiohydantoin followed by condensation with 4-bromobenzaldehyde yields Pitstop 2. The synthesis of the inactive control commences with the condensation of 4-bromobenzaldehyde with the rhodanine core. Thioketone methylation and displacement with 1-napthylamine affords the target compound. Although Pitstop 1-series compounds are not cell permeable, they can be used in biochemical assays or be introduced into cells via microinjection. The Pitstop 2-series compounds are cell permeable. The synthesis of these compounds does not require specialist equipment and can be completed in 3-4 d. Microwave irradiation can be used to reduce the synthesis time. The synthesis of the Pitstop 2 family is easily adaptable to enable the synthesis of related compounds such as Pitstop 2-100 and Pitnot-2-100. The procedures are also simple, efficient and amenable to scale-up, enabling cost-effective in-house synthesis for users of these inhibitor classes.