Fachzeitschriften

ChemMedChem

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Structural Insights into Antibacterial Payload Release from Gold Nanoparticles Bound to E. coli Peptide Deformylase

von Hendrik Kirschner et al.

· 26.03.2024

Gold nanoparticles conjugated with an actinonin derivative can bind to ecPDF, a protein target of actinonin. By adding dithiothreitol (DTT), the payload is successfully released from AuNPs while still bound to His-ecPDF 1–147. Abstract The lack of...

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Accelerating BRPF1b hit identification with BioPhysical and Active Learning Screening (BioPALS)

von Sandeep Pal et al.

· 26.03.2024

Traditional hit identification requires tailoring to each biological target and is reliant on multiple target-specific assay technologies. Combining Molecular Pool-based Active Learning (MolPAL) with a suite of in vitro biophysical methods, BioPALS ...

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Synthesis and in vitro Metabolic Stability of Sterically Shielded Antimycobacterial Phenylalanine Amides

von Markus Lang et al.

· 26.03.2024

Nα-aroyl-N-aryl-phenylalanine amides (AAPs) are active against numerous mycobacteria including Mycobacterium tuberculosis and Mycobacterium abscessus. As peptides, they are rapidly degraded in human and murine microsomal suspensions. Adding small su...

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Structural Development of Androgen Receptor Antagonists Using Phenylferrocene Framework as a Hydrophobic Pharmacophore

von Kotaro Ochiai et al.

· 26.03.2024

By using phenylferrocene substructures as steroid surrogate, we developed potent androgen receptor (AR) antagonists with nanomolar potency. SAR studies revealed that the substitution pattern of the phenyl group plays a critical role in determining t...

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Welcoming Our New Editorial Advisory Board Chairs

von David Peralta

· 26.03.2024

Old friends, new leadership roles! We present our new set of Editorial Advisory Board Chairs: Anna K. H. Hirsch (HIPS Saarland), Sangyong Jon (KAIST), and Gianluca Sbardella (University of Salerno).

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Front Cover: Structural Development of Androgen Receptor Antagonists Using Phenylferrocene Framework as a Hydrophobic Pharmacophore (ChemMedChem 6/2024)

von Kotaro Ochiai et al.

· 26.03.2024

The Front Cover shows that ferrocene, with its hourglass-shaped structure resembling the shape of the traditional Japanese hand drum “Tsuzumi”, functions as a versatile scaffold for novel androgen receptor modulators that regulate transcription of t...

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Auto‐Cleaving Bond for Better Drugs

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Design, Synthesis, and Biological Evaluation of Eukaryotic Initiation Factor 2B (eIF2B) Activators

von Yifeng Pei et al.

· 26.03.2024

The ISRIB (eIF2B activator) is widely recognized for its excellence in the treatment of neurodegenerative diseases. However, the structure–activity relationship of ISRIB is not clear. Here, we identify two classes of structurally novel eIF2B activat...

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Targeted Redox Balancing through Pulmonary Nanomedicine Delivery Reverses Oxidative Stress Induced Lung Inflammation

von Ria Ghosh et al.

· 26.03.2024

Reversal of Pulmonary Inflammation by Targeted Nano Therapy in Lungs. Droplet evaporated C−Mn3O4 NPs (Nanomedicine) reduce the Chromium (VI) ion induced oxidative stress in the cellular milieu by forming a stable complex with the ion and maintaining...

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Uracil‐ and Pyridine‐Containing HDAC Inhibitors Displayed Cytotoxicity in Colorectal and Glioblastoma Cancer Stem Cells

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Neuroblastoma and its Target Therapies: A Medicinal Chemistry Review

von A. Gerges et al.

· 26.03.2024

Searching for a cure for neuroblastoma: This review highlights the urgent need to find a cure for high-risk neuroblastoma. It provides an overview of the current treatment available and the drug discovery approach of seven drugs that reached clinica...

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Finding the ajoene sweet‐spot: structure‐activity relations that govern its blood stability and cancer cytotoxicity

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Identification of Potential Inhibitors of the SARS‐CoV‐2 NSP13 Helicase via Structure‐Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations

von Giorgio Di et al.

· 26.03.2024

The channel for RNA unwinding of NSP13 SARS-CoV-2 helicase is highly conserved in alpha and beta mammals coronavirus. Exploiting a funnel-like computational pipeline, we identified several micromolar or submicromolar NSP13 ligands blocking the centr...

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Spiro‐Acridine Compound as a Pteridine Reductase 1 Inhibitor: in silico Target Fishing and in vitro Studies

von Jéssika de et al.

· 26.03.2024

A series of spiro-acridine derivatives have been identified with activity against Leishmania chagasi. However, their mechanism of action has not been elucidated. In this work, we used the computational target fishing method to identify the target an...

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C9‐Functionalized Doxycycline Analogs as Drug Candidates to Prevent Pathological α‐Synuclein Aggregation and Neuroinflammation in Parkinson's Disease Degeneration

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Structural analysis of the macrocyclic inhibitor BI‐4020 binding to EGFR kinase

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Developing Dynamic Structure‐Based Pharmacophore and ML‐Trained QSAR Models for the Discovery of Novel Resistance‐Free RET Tyrosine Kinase Inhibitors

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Development of benzimidazole‐substituted spirocyclopropyl oxindole derivatives as cytotoxic agents: tubulin polymerization inhibition and apoptosis inducing studies

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Copper and Copper Complexes in Tumor Therapy

von Yingqiao Wang et al.

· 22.03.2024

Copper complexes have been extensively studied in various cancer therapies. Herein we focused on current copper complexes studied in different cancer treatments, summarized their pharmacological effects and research status, which may contribute to f...

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Phosphine‐Catalyzed Synthesis and Cytotoxic Evaluation of Michael Adducts of the Sesquiterpene Lactone Arglabin

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Natural distribution, structures, synthesis, and bioactivity of hasubanan alkaloids

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Progress of Mesoporous Silica Coated Gold Nanorods for Biological Imaging and Cancer Therapy

von Jiaying Ma et al.

· 19.03.2024

The coating of mesoporous silica nanoshells can improve the stability of gold nanorods while improving the corresponding drug-carrying capacity. Mesoporous silica coated gold nanorod (GNR@MSN) provides the opportunity to integrate different treatmen...

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Iodinated 4,4’‐bipyridines with antiproliferative activity against melanoma cell lines

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Chimeric Amphiphilic Disinfectants: Quaternary Ammonium/Quaternary Phosphonium Hybrid Structures

von Moneya S. et al.

· 14.03.2024

The Minbiole/Wuest collaboration has prepared a series of chimeric quaternary phosphonium/ammonium compounds as novel amphiphilic disinfectant leads. These compounds, examined with x-ray crystallography and charge density analysis, proved to be pote...

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Discovery of Potent Isoindolinone Inhibitors That Target an Active Conformation of PARP1 Using DNA‐Encoded Libraries

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Investigating the Combined Toxicity of Cu(II) and Carbon Monoxide (CO); Cellular CO Delivery Using a Cu(II) Flavonolato Complex

von Stephen N. et al.

· 13.03.2024

Strategies for the combined delivery of Cu(II) and carbon monoxide (CO) are of interest for antitumor applications. Herein we describe a Cu(II) flavonolato complex which produces anticancer effects through a combination of copper-mediated ROS produc...

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Medical Applications of Silver and Gold Nanoparticles and Core‐shell Nanostructures Based on Silver or Gold Core: Recent Progress and Innovations

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Fragment‐Based Design, Synthesis, and Characterization of Aminoisoindole‐Derived Furin Inhibitors

von Roman W. et al.

· 11.03.2024

An aminoisoindol was identified as P1 group by crystallographic fragment screening with the proprotein convertase furin, which enabled the design of peptidic inhibitors with inhibition constants <10 pM. Crystal structures in complex with furin co...

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Small Molecule‐Drug Conjugates: Opportunities for the Development of Targeted Anticancer Drugs

von Jingjing Zhang et al.

· 11.03.2024

Consisting of three parts: targeting ligand, cleavable linker and payload, small molecule drug conjugates (SMDCs) are a promising class of targeted drugs. Giving the advantages of smaller size, better permeability, simpler preparation process and no...

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Gaucher Disease: A Glance from a Medicinal Chemistry Perspective

von Filippo Prencipe et al.

· 08.03.2024

Herein we consider the Gaucher disease (GD) from a medicinal chemistry perspective. GD presents three clinical forms, one that can be successfully treated by recombinant enzymes, and two not responding to enzyme replace therapy. The use of small mol...

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Synthesis And Anticancer Activity Of New Hybrid 3‐Methylidene‐2,3‐Dihydro‐1,8‐Naphthyridinones

von Agata Jaskulska et al.

· 07.03.2024

New hybrid 3-methylidene-2,3-dihydro-1,8-naphthyridinones are highly cytotoxic against promyelocytic leukemia HL-60 cells. Anticancer activity of the most selective compound in this series is associated with inhibition of cell proliferation and indu...

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Insights into the Overcoming EGFRDel19/T790M/C797S Mutation: A Perspective on the 2‐aryl‐4‐aminothienopyrimidine Backbone

von Xuan Zhang et al.

· 07.03.2024

We modified the traditional 2-aryl-4-aminoquinazoline structure of fourth-generation EGFR inhibitors. As a result, we were able to create a number of novel 2-aryl-4-aminothienopyrimidine derivatives (A1–A45), as well as identify key sites that affec...

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Challenges for the Discovery of Non‐Covalent WRN Helicase Inhibitors

von Alisa Heuser et al.

· 07.03.2024

One of the major hurdles in targeting WRN helicase is to overcome the challenge of false positives in screening due to the high propensity of WRN to protein interferences. Biochemical and biophysical fingerprints of hits allow to triage the hits and...

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Combinatorial libraries of bipodal binders of the insulin receptor

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Helical BODIPY Dyes as Heavy‐Atom‐Free Triplet Photosensitizers for Photodynamic Therapy of Cancer

von Soumyaditya Mula et al.

· 05.03.2024

The concept of structural helicity to enhance the triplet conversion of BODIPY dyes is discussed with reported helical BODIPYs. These dyes have high triplet yields, long triplet lifetimes and are capable of generating high singlet oxygens even in hy...

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Small Molecule Antagonists of the DNA Repair ERCC1/XPA Protein‐Protein Interaction

von Robert Obermann et al.

· 05.03.2024

We have discovered a new chemical series of small molecules which block the protein-protein interaction of ERCC1 and XPA, which are important in DNA damage repair and resistance to chemotherapy. We found hit compound 1 from high-throughput screening...

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Tailored Tetrasubstituted Imidazole Carrying the Benzenesulfonamide Fragments as Selective Human Carbonic Anhydrase IX/XII Inhibitors

von Ehab S. et al.

· 04.03.2024

A series of tetrasubstituted imidazole linked to benzenesulfonamide via ethylenic bridge has been designed and synthesized. The structures of the synthesized derivatives 5 a–l have been confirmed by spectroscopic analysis then tested as inhibitors o...

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Nano‐Engineering Strategies for Tumor‐Specific Therapy

von Zijin Li et al.

· 04.03.2024

The fast clearance and limited tumor accumulation seriously imperil practical applications of nano delivery systems (NDSs). Therefore, the additional engineering modification is usually needed. An NDS integrating flexible camouflage, specific bio-re...

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Current Small Molecule–Based Medicinal Chemistry Approaches for Neurodegeneration Therapeutics

von Nitesh Sanghai et al.

· 01.03.2024

Neurodegenerative diseases (NDDs) like Alzheimer's disease (AD), Parkinson's disease (PD), and Amyotrophic lateral sclerosis (ALS) are highly complex and possess multifactorial aetiologies. Further, the burden of NDDs has increased in recent years. ...

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RNA oligomers at atomic resolution containing 1‐methylpseudouridine, an essential building block of mRNA vaccines

von Philipp Nievergelt et al.

· 01.03.2024

Crystal structures of 1-methylpseudouridine alone and as part of short RNA oligos were recorded. The latter ones are at a resolution of up to 1.01 Angstroem. They show that minimal structural distortion is observed with respect to non-modified RNA. ...

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Diversity Oriented Synthesis of Novel Xanthones Reveal Potent Doxorubicin‐Inspired Analogs

von Jonas W. et al.

· 01.03.2024

Potent but ill researched. Despite promising antiproliferative data of substituted xanthones, their structure-activity relationship remains largely unknown. We systematically synthesized previously inaccessible phenyl- and chloro-bearing xanthones t...

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Hypoxia: Intriguing Feature in Cancer Cell Biology

von Monalisa Chowdhury et al.

· 28.02.2024

The complex interplay between hypoxia and the tumor microenvironment underscores its significant potential as a valuable tool for advancing cancer therapies. This concept delves into the intricacies of how hypoxia develops within cancer cells and it...

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Compounds Consisting of Quinazoline, Ibuprofen, and Amino Acids with Cytotoxic and Anti‐Inflammatory Effects

von Luis Roberto et al.

· 28.02.2024

In this work, the design, synthesis, biological evaluation, and molecular dynamics studies of compounds consisting of quinazoline, ibuprofen, and amino acids were carried out, showing cytotoxic effects in vitro and anti-inflammatory effects in vivo....

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The Therapeutic Potential in Cancer of Terpyridine‐Based Metal Complexes Featuring Group 11 Elements

von María Gil‐Moles et al.

· 28.02.2024

This review systematically assessed the anticancer properties of terpyridine-based complexes with group 11 metals. These derivatives display notable cytotoxicity against diverse cancer cell lines, with some compounds exhibiting favorable selectivity...

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Effective Anticancer Potential of a New Sulfonamide as a Carbonic Anhydrase IX Inhibitor Against Aggressive Tumors

von Ismail Koyuncu et al.

· 27.02.2024

2-bromo-N-(4-sulfamoylphenyl)propanamide (MMH-1) was synthesized. The inhibition property of the compound MMH-1 was examined on hCA I, II, IX, XII. The cytotoxic effect of MMH-1 on cancer and normal cells was tested and found to selectively affect M...

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The amphipathic design in helical antimicrobial peptides

von Hai Bui et al.

· 26.02.2024

The amphipathic styles are crucial for the biological properties of AMPs. Changing the amphipathic design by rearrangement of hydrophilic and hydrophobic components or applying other chemical modifications can significantly affect the interaction be...

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Tractable Quinolone Hydrazides Exhibiting Sub‐Micromolar and Broad Spectrum Antitrypanosomal Activities

von Kgothatso A. et al.

· 23.02.2024

Several (sub)species of Trypanosoma are responsible for human African trypanosomiasis (HAT), Chagas disease, and Nagana. These (sub)species have different drug susceptibility profiles. This work reports several easily accessed quinolone hydrazides e...

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Targeting peptide based therapeutics: Integrated computational and experimental studies of autophagic regulation in host‐parasite interaction

von Vrushali Guhe et al.

· 22.02.2024

The study aims to target leishmaniasis by exploiting the autophagic process. To avoid non-specific interactions with the host‘s autophagic process, ML-derived peptide design was adopted. Specifically, peptides were generated against ATG8, an essenti...

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Inducing Targeted Protein Degradation: From Chemical Biology to Drug Discovery and Clinical Applications. Edited by Philipp Cromm

von Kirsten McAulay

· 22.02.2024

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Antimicrobial peptide mimetic minimalistic approach leads to very short peptide amphiphiles‐gold nanostructures for potent antibacterial activity

von Narayan Swain et al.

· 21.02.2024

Owing to tryptophan amino acid‘s unique photophysical properties, strong membrane-disrupting activity and low cytotoxicity, directed a straightforward lipidated version followed by facile synthesis of gold nanoparticles. These hybrid nanomaterials w...

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Identification of ß‐Glucocerebrosidase Activators for Glucosylceramide hydrolysis

von Monika‐Sarah E. et al.

· 21.02.2024

For the first time, we report novel compounds activating the hydrolysis of natural glucocerebrosidase (GCase) substrate glucosylceramide into ceramide and glucose. Compounds from two distinct chemotypes bind to two distinct sites on GCase: one (32) ...

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Nanomaterials‐Based Targeting of Long Non‐Coding RNAs in Cancer: A Cutting‐Edge Review of Current Trends

von Fatemeh Davodabadi et al.

· 16.02.2024

Researchers have targeted lncRNAs via iRNAs, ASOs and CRISPR-based gene editing, considering the role they play in the development and metastasis of cancer. Different nanocarriers have been used to deliver these anti-lncRNA agents, such as polymeric...

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Late‐Stage Diversification of Pyrazoles as Antileishmanial Agents

von Tobias Winge et al.

· 16.02.2024

Within the framework of “drugs for neglected disease initiative (DNDi)”, Pd-catalyzed Sonogashira and Suzuki-Miyaura cross-coupling reactions were used to introduce diverse substituents in 3-position of pyrazoles. The 5-position of pyrazoles was sup...

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A Structure‐Activity Relationship Study of Amino Acid Derivatives of Pterostilbene Analogues Toward Human Breast Cancer

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Design, Synthesis, and Evaluation of An Anti‐trypanosomal [1,2,4]Triazolo[1,5‐a]pyrimidine Probe for Photoaffinity Labeling Studies

von Bobby Lucero et al.

· 12.02.2024

We describe here the design, synthesis and evaluation of an anti-trypanosomal 1,2,4-triazolo[1,5-a]pyrimidine (TPD) probe which facilitated the design and execution of PAL experiments in whole HEK293 cells and T. brucei parasites. These experiments ...

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A ProTide of AZT Shows Activity Against Human Papillomaviruses

von Tim Gniech et al.

· 08.02.2024

Nucleoside or nucleotide analogs with acyclic sugar moiety are commonly used to treat infections by DNA viruses. A prodrug of AZT was found to have detectable activity against Human papillomavirus strains in vitro. A typical known antiviral is shown...

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Drugging Protein Tyrosine Phosphatases through Targeted Protein Degradation

von Jinmin Miao et al.

· 06.02.2024

Protein tyrosine phosphatases (PTPs) are an important class of enzymes and potential targets for various human diseases such as cancer, diabetes, and obesity. Proteolysis-targeting chimera (PROTAC) technology features unique advantages compared with...

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Key Insights on the Classification and Theranostic Applications of Magnetic Resonance Imaging Contrast Agents

von Jasleen Kaur et al.

· 06.02.2024

This review outlines the comprehensive classification of magnetic resonance imaging contrast agents and their potential applications in the emerging field of theragnosis: integrated platforms for tumor imaging and therapy. Abstract Magnetic resona...

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Enantioselective recognition, synthesis, and separation of pharmaceutical compounds at chiral metallic surfaces

von Banyong Suwankaisorn et al.

· 02.02.2024

Chiral metallic surfaces have been developed and applied to various enantioselective applications such as synthesis, recognition, and separation. Two main design strategies of chiral metal surfaces are presented, the incorporation of chiral moieties...

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Towards multitargeted ligands as pain therapeutics: Dual ligands of the Cavα2δ‐1 subunit of voltage‐gated calcium channel and the μ‐opioid receptor

von Anita Wegert et al.

· 17.01.2024

A series of dual ligands acting on the α2δ-1 subunit of voltage-gated calcium channels and the μ-opioid receptor (MOR) was designed by merging of the two non-structurally related target pharmacophores. The new amino-acidic derivatives are represente...