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Proceedings, 2017, MMCS 2017

The 1st Molecules Medicinal Chemistry Symposium

Barcelona, Spain | 8 September 2017

Issue Editor: Prof. Diego Muñoz-Torrero


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Cover Story (view full-size image) This issue of Proceedings gathers papers presented at the 1st Molecules Medicinal Chemistry [...] Read more.
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Open AccessEditorial
Introduction to the 1st Molecules Medicinal Chemistry Symposium (MMCS), Barcelona, 8 September 2017
Proceedings 2017, 1(6), 1098; https://doi.org/10.3390/proceedings1061098 - 04 Dec 2017
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Abstract
The Medicinal Chemistry section of the MDPI journal Molecules organized, for the first time, the [...]
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Open AccessAbstract
Preparation of Antimicrobial Nitrogen Heterocycles Using Sustainable Processes
Proceedings 2017, 1(6), 201; https://doi.org/10.3390/proceedings1060201 - 06 Dec 2017
Viewed by 546
Abstract
Libraries of compounds containing heteroaromatic rings and other nitrogen heterocycles were [...]
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Open AccessAbstract
Antimycobacterial Activity of New 1,4-Benzoxazine-2-One Derivatives and Its 2-(Arylamino)-4-Oxobut-2-Enoate, Ring-Open Analogues
Proceedings 2017, 1(6), 209; https://doi.org/10.3390/proceedings1060209 - 18 Oct 2017
Viewed by 574
Abstract
Menaquinone is one of the essential components of the electron transport chain in many pathogens and consequently enzymes in its biosynthesis pathway are potential drug targets for the development of novel antibacterial agents. [...] Full article
Open AccessAbstract
Discovery of Biphenyl-Substituted Diarylpyrimidines as New Non-Nucleoside HIV-1 Reverse Transcripttase Inhibitors
Proceedings 2017, 1(6), 220; https://doi.org/10.3390/proceedings1060220 - 19 Oct 2017
Viewed by 533
Abstract
Reverse transcriptase (RT), the key enzyme in the HIV life cycle of HIV, is one of the main targets for the antiretroviral chemotherapy. [...] Full article
Open AccessAbstract
Computational Approach to Structural and Conformational Characterization of Viral Surface Glycoproteins of HIV-2
Proceedings 2017, 1(6), 228; https://doi.org/10.3390/proceedings1060228 - 19 Oct 2017
Viewed by 593
Abstract
The efficacy of some of the available antiretroviral drugs is very limited against HIV-2 and, most importantly, none of the current drugs effectively prevents entry into the cells. [...] Full article
Open AccessAbstract
Synthesis and Anticandidal Activity of New Imidazole Derivatives
Proceedings 2017, 1(6), 230; https://doi.org/10.3390/proceedings1060230 - 19 Oct 2017
Viewed by 548
Abstract
During the last few years, there has been an increased awareness of morbidity and mortality related to invasive and systemic fungal disease because of resistant fungi and immunocompromised infections, for instance, AIDS. [...] Full article
Open AccessAbstract
Designing Novel Hydrazinecarbothioamides as Potential HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors
Proceedings 2017, 1(6), 274; https://doi.org/10.3390/proceedings1060274 - 18 Oct 2017
Cited by 1 | Viewed by 582
Abstract
Reverse transcriptase (RT), the key enzyme in the HIV life cycle of HIV, is one of the main targets for the antiretroviral chemotherapy. [...] Full article
Open AccessAbstract
Synthesis and In Vitro Antiparasitic Activity of Novel Arylamine Mannich Base-Type Derivatives against Trypanosoma cruzi and Leishmania spp.
Proceedings 2017, 1(6), 636; https://doi.org/10.3390/proceedings1060636 - 18 Oct 2017
Viewed by 643
Abstract
Chagas disease and Leishmaniasis are trypanosomatid diseases considered as neglected tropical diseases by the WHO. [...] Full article
Open AccessAbstract
Synthesis of 2-(5-(2-((5-(Cyclohexylamino)-1,3,4-Thiadiazol-2-yl)thio)ethyl)-1,3,4-Oxadiazol-2-yl) Derivatives and Their Antimicrobial Activity
Proceedings 2017, 1(6), 637; https://doi.org/10.3390/proceedings1060637 - 19 Oct 2017
Viewed by 540
Abstract
The rate of invasive fungal infections has increased since the 1980s, particularly in the vast populace of immunocompromised patients as well as those hospitalized with serious underlying disease [1]. [...] Full article
Open AccessAbstract
Antimicrobial Peptides Derived from the Genome Mining of Animals Living in Pathogenic Environments
Proceedings 2017, 1(6), 638; https://doi.org/10.3390/proceedings1060638 - 18 Oct 2017
Viewed by 524
Abstract
Antimicrobial peptides (AMPs) have been used on animals for millions of years. [...] Full article
Open AccessAbstract
Synthesis and Antimicrobial Activity of Newly Synthesized 2-((5-(4-(5(6)fluoro-1H-benzo[d]imidazol-2-yl)phenyl)-1,3,4-oxadiazol-2-yl)thio)-Derivatives
Proceedings 2017, 1(6), 639; https://doi.org/10.3390/proceedings1060639 - 18 Oct 2017
Viewed by 562
Abstract
Benzimidazole derivatives have a great deal of interest in terms of antimicrobial therapy. [...] Full article
Open AccessAbstract
Identification of a Novel Anti-Mycobacterial Series
Proceedings 2017, 1(6), 641; https://doi.org/10.3390/proceedings1060641 - 20 Oct 2017
Viewed by 572
Abstract
Tuberculosis (TB) is the biggest global killer in history. One of the main objectives for fighting TB is to find a shorter treatment and also to target multidrug-resistant (MDR) and extensively drug-resistant XDR strains. [...] Full article
Open AccessAbstract
Antimicrobial: Arginine and Lysine Conjugated Rhamnolipids
Proceedings 2017, 1(6), 642; https://doi.org/10.3390/proceedings1060642 - 07 Nov 2017
Viewed by 643
Abstract
The rapid increase of multiple drug resistant bacteria and fungi poses a serious threat to society. [...] Full article
Open AccessAbstract
QSAR Analysis of Antibacterial and Antifungal Activity of Novel 2-Morpholinoquinoline Analogs
Proceedings 2017, 1(6), 643; https://doi.org/10.3390/proceedings1060643 - 18 Oct 2017
Viewed by 569
Abstract
The present study is focused on the chemometric QSAR analysis of antifungal and antibacterial activity of novel 2-morpholinoquinoline analogs and their molecular structure described by in silico molecular descriptors. [...] Full article
Open AccessAbstract
Trichomonacidal Activity of 3,3′-Diindolylmethane (DIM) Is Additive to Metronidazole (MTZ) In Vitro, Supporting Future Oral/Topical Use
Proceedings 2017, 1(6), 645; https://doi.org/10.3390/proceedings1060645 - 19 Oct 2017
Viewed by 526
Abstract
New, safe, well tolerated, and versatile anti-trichomonal agents for oral and topical use are needed to combat spreading resistance of Trichomonas vaginalis to metronidazole (MTZ). [...] Full article
Open AccessAbstract
Design, Synthesis Molecular Docking Study and Antifungal Activity Evaluation of New Benzimidazole-Triazole Derivatives
Proceedings 2017, 1(6), 647; https://doi.org/10.3390/proceedings1060647 - 19 Oct 2017
Cited by 1 | Viewed by 521
Abstract
Lanosterol 14α-demethylase (CYP51) is an essential enzyme in the fungal life cycle and also an important target for antifungal drug development. Selective inhibition of the enzyme would cause depletion of ergosterol and accumulation of lanosterol and result in the growth inhibition of the [...] Read more.
Lanosterol 14α-demethylase (CYP51) is an essential enzyme in the fungal life cycle and also an important target for antifungal drug development. Selective inhibition of the enzyme would cause depletion of ergosterol and accumulation of lanosterol and result in the growth inhibition of the fungal cell [1]. [...] Full article
Open AccessAbstract
Design, Synthesis and Structure—Activity Relationships of a Phenotypic Small Library against Protozoan Infections
Proceedings 2017, 1(6), 648; https://doi.org/10.3390/proceedings1060648 - 19 Oct 2017
Cited by 2 | Viewed by 846
Abstract
Protozoan infections (Plasmodium spp., Leishmania spp., and Trypanosoma spp.) remain one of the most pressing global health concerns, affecting billions of people and producing unsustainable economic burdens [1]. [...] Full article
Open AccessAbstract
Aryl Sulfonamides as a New Antitubercular Series: Discovery, Optimization and Target Identification
Proceedings 2017, 1(6), 649; https://doi.org/10.3390/proceedings1060649 - 19 Oct 2017
Viewed by 727
Abstract
Tuberculosis (TB) remains a major global health problem. [...] Full article
Open AccessAbstract
In Vitro Primary Screening of a Synthetic Series of Chromenoazoldiones against Trypanosoma cruzi
Proceedings 2017, 1(6), 650; https://doi.org/10.3390/proceedings1060650 - 17 Oct 2017
Viewed by 607
Abstract
Similarities between parasites and cancer have prompted parasitologists to take advantage of several approaches enabled by cancer research to identify antiparasitic agents [1]. [...] Full article
Open AccessAbstract
Docking Study on T. cruzi Trypanothione Reductase and Iron-Superoxide Dismutase Isoforms of a Series of Imidazole-Based Derivatives as an Approach towards the Design of New Potential Inhibitors
Proceedings 2017, 1(6), 651; https://doi.org/10.3390/proceedings1060651 - 18 Oct 2017
Viewed by 529
Abstract
Chagas disease (CD) or American trypanosomiasis is a widespread parasitic disease throughout the world. [...] Full article
Open AccessAbstract
Machine-Learning QSAR Model for Predicting Activity against Malaria Parasite’s Ion Pump PfATP4 and In Silico Binding Assay Validation
Proceedings 2017, 1(6), 652; https://doi.org/10.3390/proceedings1060652 - 18 Oct 2017
Viewed by 736
Abstract
Malaria is a mosquito-borne infectious disease caused by parasitic protozoans of the genus Plasmodium. [...] Full article
Open AccessAbstract
Edelfosine (ET-18-OCH3) a Promising Alkylphospholipid against Resistant Trichomonas vaginalis
Proceedings 2017, 1(6), 653; https://doi.org/10.3390/proceedings1060653 - 19 Oct 2017
Viewed by 589
Abstract
Edelfosine (ET-18-OCH3) is an alkylphospholipid with an analogous structure to miltefosine. Both molecules are active against kinetoplastids (Leishmania spp., Trypanosoma cruzi and Trypanosoma brucei). [...] Full article
Open AccessAbstract
Lipopeptide Antibiotics Derived from Polymyxin B with a Broad Spectrum of Activity: Membrane Interaction
Proceedings 2017, 1(6), 654; https://doi.org/10.3390/proceedings1060654 - 17 Oct 2017
Viewed by 986
Abstract
Antimicrobial peptides offer a new class of therapeutic agents to which bacteria may not be able to develop genetic resistance, since they act on the lipid component of the cell membranes [1]. [...] Full article
Open AccessAbstract
Activity of 2-benzyl-1-(2-hydroxyethyl)-5-nitroindazolin-3-one on Trypanosoma cruzi Bloodstream Trypomastigotes (Y strain): In Vitro and In Vivo Studies
Proceedings 2017, 1(6), 655; https://doi.org/10.3390/proceedings1060655 - 17 Oct 2017
Cited by 1 | Viewed by 546
Abstract
Benznidazole and nifurtimox, the currently available drugs for the specific treatment of Chagas disease, show limited effectiveness and high toxicity that prompt the identification of therapeutic alternatives. [...] Full article
Open AccessAbstract
Synthesis, Anticandidal Activity and Molecular Docking Study of Some New Imidazole Derivatives
Proceedings 2017, 1(6), 656; https://doi.org/10.3390/proceedings1060656 - 19 Oct 2017
Viewed by 497
Abstract
The azole pharmacophore is still regarded as a viable lead structure for the synthesis of more effective antifungal agents [1–3]. [...] Full article
Open AccessAbstract
Antimicrobial Activity of Amino Acid Analogues and Their Derivatives
Proceedings 2017, 1(6), 657; https://doi.org/10.3390/proceedings1060657 - 19 Oct 2017
Viewed by 515
Abstract
Libraries of compounds containing unnatural amino acids or amino acid analogues were prepared from inexpensive substrates using sustainable processes [1–3]. [...] Full article
Open AccessAbstract
Synthesis and Antimicrobial Activity Evaluation of New Benzimidazole—Thiazole Derivatives
Proceedings 2017, 1(6), 658; https://doi.org/10.3390/proceedings1060658 - 19 Oct 2017
Viewed by 518
Abstract
Antibiotic resistance which was expedited by the use of antimicrobial drugs has been a significant global challenge for public health [1]. [...] Full article
Open AccessAbstract
Biological Evaluation of Arylamine Mannich Base Derivatives with Potent In Vivo Activity as Potent Antichagasic Agents
Proceedings 2017, 1(6), 659; https://doi.org/10.3390/proceedings1060659 - 18 Oct 2017
Viewed by 703
Abstract
Chagas disease (CD) is a neglected tropical disease caused by the parasite Trypanosoma cruzi [1]. [...] Full article
Open AccessAbstract
Design, Synthesis and Activity of New Polymyxins
Proceedings 2017, 1(6), 662; https://doi.org/10.3390/proceedings1060662 - 20 Oct 2017
Viewed by 953
Abstract
Antibiotic resistance is a daunting challenge for public health systems worldwide. [...] Full article
Open AccessAbstract
Novel Imidazole Derivatives as Antifungal Agents: Synthesis, Biological Evaluation, ADME Prediction and Molecular Docking Studies
Proceedings 2017, 1(6), 663; https://doi.org/10.3390/proceedings1060663 - 19 Oct 2017
Cited by 1 | Viewed by 589
Abstract
The incidence of infection from opportunistic and pathogenic fungi has continued to rise in recent years. [...] Full article
Open AccessAbstract
Sustainable Multi-Target Drugs for Neglected Tropical Diseases Caused by Trypanosomatids: Dream or Reality?
Proceedings 2017, 1(6), 664; https://doi.org/10.3390/proceedings1060664 - 26 Oct 2017
Viewed by 606
Abstract
The development of nifurtimox-eflornithine combination therapy (NECT) has been a major and emboldening advance towards more effective and simple medications in the field of neglected tropical diseases (NTD) caused by Trypanosomatids. [...] Full article
Open AccessAbstract
Design of Potential Antimalarial Agents Based on a Homology Model of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase
Proceedings 2017, 1(6), 665; https://doi.org/10.3390/proceedings1060665 - 18 Oct 2017
Viewed by 833
Abstract
There currently exists a dire need for safe and inexpensive new antimalarial drugs, which are effective against multiple life cycle stages of Plasmodium falciparum, and act through mechanisms that differ from those of the available drugs to prevent drug resistance. [...] Full article
Open AccessAbstract
Multicomponent Reactions with Heterocycles: A Source of Novel Scaffolds for Antiparasitic and Antiviral Agents
Proceedings 2017, 1(6), 666; https://doi.org/10.3390/proceedings1060666 - 19 Oct 2017
Viewed by 664
Abstract
We disclose a reaction discovery approach, based on novel multicomponent reactions (MCRs) upon heterocyclic substrates, especially azines, that yields a variety of scaffolds amenable to straightforward diversification. [...] Full article
Open AccessAbstract
Cell-Based Medicinal Chemistry Optimization of High Throughput Screening Hits towards Orally Active Antimalarial and Antituberculosis Agents
Proceedings 2017, 1(6), 667; https://doi.org/10.3390/proceedings1060667 - 04 Dec 2017
Viewed by 555
Abstract
It has recently been demonstrated, from a number of antimalarial and antituberculosis drug discovery programmes, that phenotypic whole cell screening can uncover cell permeable and active drug leads with potentially novel modes of action. In this regard, several series of antiplasmodial and antimycobacterial [...] Read more.
It has recently been demonstrated, from a number of antimalarial and antituberculosis drug discovery programmes, that phenotypic whole cell screening can uncover cell permeable and active drug leads with potentially novel modes of action. In this regard, several series of antiplasmodial and antimycobacterial actives were identified by phenotypic whole cell high-throughput screening of small molecule libraries. Following validation, hit molecules demonstrating good in vitro antiplasmodial and antimycobacterial activity against the respective causative agents, Plasmodium falciparum and Mycobacterium tuberculosis, with low cytotoxicity were prioritized for hit to lead and lead optimization medicinal chemistry progression. This talk will describe the drug discovery process that led to the identification of lead candidates with good oral in vivo pharmacokinetics. Target identification aspects will also be presented. Full article
Open AccessAbstract
Structure Guided Design of Xanthomonas oryzae pv. oryzae Topoisomerase I Inhibitors
Proceedings 2017, 1(6), 668; https://doi.org/10.3390/proceedings1060668 - 23 Oct 2017
Viewed by 628
Abstract
Topoisomerase inhibitors initiate the cell killing process by either stabilizing or increasing the amount of the covalent complex formed between the enzyme and cleaved DNA. [...] Full article
Open AccessAbstract
Current Pipeline of Antimalarial Therapies
Proceedings 2017, 1(6), 669; https://doi.org/10.3390/proceedings1060669 - 18 Oct 2017
Viewed by 518
Abstract
Malaria is a devastating disease affecting millions of people each year yet, surprisingly, apart from the Artemisinin Combination Therapies (ACTs) there are relatively few effective treatments for Plasmodium falciparum and only one complete treatment for Plasmodium vivax. [...] Full article
Open AccessAbstract
Lipid-Oligonucleotide Conjugates Forming G-Quadruplexes (Lipoquads) as Potent Inhibitors of HIV Entry
Proceedings 2017, 1(6), 670; https://doi.org/10.3390/proceedings1060670 - 19 Oct 2017
Viewed by 634
Abstract
Molecules that block virus entry by interfering with the actions of viral fusion proteins are of primary concern in the search for antiviral drugs. [...] Full article
Open AccessAbstract
Structure-Activity Relationship of Arg10-Teixobactin: A Recently Discovered Antimicrobial Peptide
Proceedings 2017, 1(6), 671; https://doi.org/10.3390/proceedings1060671 - 18 Oct 2017
Viewed by 820
Abstract
The emergence of multidrug resistant bacteria has a direct impact on global public health due to the reduced potency of existing antibiotics against pathogens [1]. [...] Full article
Open AccessAbstract
Design and Synthesis of Cysteine Protease Inhibitors
Proceedings 2017, 1(6), 672; https://doi.org/10.3390/proceedings1060672 - 18 Oct 2017
Viewed by 662
Abstract
We have been preparing new dipeptidyl inhibitors against parasitic cysteine proteases cruzain (related to Chagas disease) and rhodesain (related to Sleeping Sickness disease), and against human cathepsins. [...] Full article
Open AccessAbstract
The Search for New Antimicrobial Agents, by Site-Selective Peptide Modification
Proceedings 2017, 1(6), 673; https://doi.org/10.3390/proceedings1060673 - 19 Oct 2017
Viewed by 719
Abstract
Antimicrobial peptides (AMPs) have been used by animals and plants for millions of years for defence against pathogens, and present important advantages as potential drugs, such as a broad spectrum of activity, no induction of resistances, and synergic action with conventional antibiotics [1]. [...] Read more.
Antimicrobial peptides (AMPs) have been used by animals and plants for millions of years for defence against pathogens, and present important advantages as potential drugs, such as a broad spectrum of activity, no induction of resistances, and synergic action with conventional antibiotics [1]. [...] Full article
Open AccessAbstract
Nitrosyl [2Fe-2S] Ferredoxin Mimetics as New Nitric Oxide Donating Antibacterial Agents
Proceedings 2017, 1(6), 674; https://doi.org/10.3390/proceedings1060674 - 19 Oct 2017
Cited by 1 | Viewed by 572
Abstract
Nitric oxide (NO) therapy is the newest approach to the treatment of socially important diseases all over the world. [...] Full article
Open AccessAbstract
Highly Sensitive Bioluminescence Imaging Models for Chagas Disease Drug Discovery
Proceedings 2017, 1(6), 676; https://doi.org/10.3390/proceedings1060676 - 17 Oct 2017
Viewed by 653
Abstract
Chagas disease is caused by the insect-transmitted protozoan Trypanosoma cruzi, and is the most important parasitic infection in Latin America. [...] Full article
Open AccessAbstract
Antibiotic Translocation and Membrane Barrier: New Insights to Combat Bacterial Resistance Jean-Marie Pagès UMR_MD1, TMCD2, Aix-Marseille Univ, IRBA, Marseille, France
Proceedings 2017, 1(6), 677; https://doi.org/10.3390/proceedings1060677 - 16 Oct 2017
Viewed by 651
Abstract
The increasing prevalence of antibacterial resistance is a worrying health concern. [...] Full article
Open AccessAbstract
Diversity-Oriented Synthesis and Chemical Genetics of Peptidomimetics to Address Lead Discovery of Anti-Infective Agents
Proceedings 2017, 1(6), 678; https://doi.org/10.3390/proceedings1060678 - 18 Oct 2017
Cited by 1 | Viewed by 603
Abstract
Modern advances in Chemical Biology include the improvement of screening methods, the introduction of bioinformatic methods to unravel biological pathways, and the generation of highquality chemical libraries. [...] Full article
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