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Molecules, Vol. 27, Pages 8485: In Silico Evaluation and In Vitro Determination of Neuroprotective and MAO-B Inhibitory Effects of Pyrrole-Based Hydrazones: A Therapeutic Approach to Parkinson & rsquo;s Disease
Molecules, Vol. 27, Pages 8485: In Silico Evaluation and In Vitro Determination of Neuroprotective and MAO-B Inhibitory Effects of Pyrrole-Based Hydrazones: A Therapeutic Approach to Parkinson’s Disease Molecules doi: 10.3390/molecules27238485 Authors: Magdalena Kondeva-Burdina Emilio Mateev Borislav Angelov Virginia Tzankova Maya Georgieva Parkinson’s disease is a huge burden in modern medicinal practice. A serious drawback of current antiparkinsonian therapy is its symptomatic nature. This directed our investigations in the search for new more potent derivatives, affecting not only...
Source: Molecules - December 2, 2022 Category: Chemistry Authors: Magdalena Kondeva-Burdina Emilio Mateev Borislav Angelov Virginia Tzankova Maya Georgieva Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8411: Design of Conjugates Based on Sesquiterpene Lactones with Polyalkoxybenzenes by & ldquo;Click & rdquo; Chemistry to Create Potential Anticancer Agents
Molecules, Vol. 27, Pages 8411: Design of Conjugates Based on Sesquiterpene Lactones with Polyalkoxybenzenes by “Click” Chemistry to Create Potential Anticancer Agents Molecules doi: 10.3390/molecules27238411 Authors: Margarita E. Neganova Ekaterina V. Smirnova Elena V. Sharova Oleg I. Artyushin Yulia R. Aleksandrova Ekaterina Yu. Yandulova Natalia S. Nikolaeva Valery K. Brel Using the methodology of “click” chemistry, a singular method has been developed for the synthesis of unique conjugates based on sesquiterpene lactones: dehydrocostuslactone and ala...
Source: Molecules - December 1, 2022 Category: Chemistry Authors: Margarita E. Neganova Ekaterina V. Smirnova Elena V. Sharova Oleg I. Artyushin Yulia R. Aleksandrova Ekaterina Yu. Yandulova Natalia S. Nikolaeva Valery K. Brel Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8341: Evolution of Bacterial Cellulose in Cosmetic Applications: An Updated Systematic Review
This study aimed at collecting rigorous information on bacterial cellulose in the cosmetic field in the last decade to produce a systematized review. A comprehensive search was conducted with selected descriptors involving the topic of “bacterial cellulose”, “cosmetics”, “clean beauty”, and “skin mask”. Seventy studies were found, which went through exclusion criteria that selected only those related to the topic that was searched. In the 12 remaining studies that met the criteria, bacterial cellulose showed cond...
Source: Molecules - November 30, 2022 Category: Chemistry Authors: Thais Jardim Oliveira Talita Cristina Mena Segato Gabriel Pereira Machado Denise Grotto Angela Faustino Jozala Tags: Review Source Type: research

Molecules, Vol. 27, Pages 8343: Molecular Hybridization Strategy on the Design, Synthesis, and Structural Characterization of Ferrocene-N-acyl Hydrazones as Immunomodulatory Agents
r Alcides Ellena Rafael Gomes da Silveira Milena Botelho Pereira Soares Immunomodulatory agents are widely used for the treatment of immune-mediated diseases, but the range of side effects of the available drugs makes necessary the search for new immunomodulatory drugs. Here, we investigated the immunomodulatory activity of new ferrocenyl-N-acyl hydrazones derivatives (SintMed(141–156). The evaluated N-acyl hydrazones did not show cytotoxicity at the tested concentrations, presenting CC50 values greater than 50 µM. In addition, all ferrocenyl-N-acyl hydrazones modulated nitrite productio...
Source: Molecules - November 30, 2022 Category: Chemistry Authors: La ís Peres Silva Ivanilson Pimenta Santos Dahara Keyse Carvalho Silva Bruna Padilha Zurita Claro dos Reis C ássio Santana Meira Marcos Ven ícius Batista de Souza Castro Jos é Maurício dos Santos Filho Jo ão Honorato de Araujo-Neto Javier Alcides El Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8282: Computer- and NMR-Aided Design of Small-Molecule Inhibitors of the Hub1 Protein
Ewa Surmiak By binding to the spliceosomal protein Snu66, the human ubiquitin-like protein Hub1 is a modulator of the spliceosome performance and facilitates alternative splicing. Small molecules that bind to Hub1 would be of interest to study the protein-protein interaction of Hub1/Snu66, which is linked to several human pathologies, such as hypercholesterolemia, premature aging, neurodegenerative diseases, and cancer. To identify small molecule ligands for Hub1, we used the interface analysis, peptide modeling of the Hub1/Snu66 interaction and the fragment-based NMR screening. Fragment-based NMR screening has not p...
Source: Molecules - November 28, 2022 Category: Chemistry Authors: Atilio Reyes Romero Katarzyna Kubica Radoslaw Kitel Ismael Rodr íguez Katarzyna Magiera-Mularz Alexander D ömling Tad A. Holak Ewa Surmiak Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8263: Lupane Triterpene Derivatives Improve Antiproliferative Effect on Leukemia Cells through Apoptosis Induction
Moo-Puc Leukemia is one of the most frequent types of cancer. No effective treatment currently exists, driving a search for new compounds. Simple structural modifications were made to novel triterpenes isolated from Phoradendron wattii. Of the three resulting derivatives, 3α-methoxy-24-hydroxylup-20(29)-en-28-oic acid (T1m) caused a decrease in the median inhibitory concentration (IC50) on the K562 cell line. Its mode of action was apparently apoptosis, ROS generation, and loss of mitochondrial membrane potential (MMP). Molecular docking analysis showed T1m to produce lower binding energies than its prec...
Source: Molecules - November 26, 2022 Category: Chemistry Authors: L ía S. Valencia-Chan Neptis Estrada-Alfaro Jimmy Josu é Ceballos-Cruz Luis W. Torres-Tapia Sergio R. Peraza-S ánchez Rosa E. Moo-Puc Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8251: Insights into the Dynamics and Binding of Two Polyprotein Substrate Cleavage Points in the Context of the SARS-CoV-2 Main and Papain-like Proteases
obb It is well known that vital enzymes in the replication process of the coronavirus are the SARS-CoV-2 PLpro and SARS-CoV-2 3CLpro, both of which are important targets in the search for anti-coronavirus agents. These two enzymes are responsible for cleavage at various polyprotein sites in the SARS-CoV-2 lifecycle. Herein, the dynamics of the polyprotein cleavage sequences for the boundary between non-structural proteins Nsp1 and Nsp2 (CS1) and between Nsp2 and Nsp3 (CS2) in complex with both the papain-like protein PLpro and the main protease 3CLpro were explored using computational methods. The post dynamics analysi...
Source: Molecules - November 26, 2022 Category: Chemistry Authors: Zainab Kemi Sanusi Kevin Alan Lobb Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8236: Pharmacophore Mapping Combined with dbCICA Reveal New Structural Features for the Development of Novel Ligands Targeting & alpha;4 & beta;2 and & alpha;7 Nicotinic Acetylcholine Receptors
Molecules, Vol. 27, Pages 8236: Pharmacophore Mapping Combined with dbCICA Reveal New Structural Features for the Development of Novel Ligands Targeting α4β2 and α7 Nicotinic Acetylcholine Receptors Molecules doi: 10.3390/molecules27238236 Authors: Victor S. Batista Adriano Marques Gonçalves Nailton M. Nascimento-Júnior The neuronal nicotinic acetylcholine receptors (nAChRs) belong to the ligand-gated ion channel (GLIC) group, presenting a crucial role in several biological processes and neuronal disorders. The α4β2 and α7 nAChRs are the mo...
Source: Molecules - November 25, 2022 Category: Chemistry Authors: Victor S. Batista Adriano Marques Gon çalves Nailton M. Nascimento-J únior Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8210: Plant Spices as a Source of Antimicrobial Synergic Molecules to Treat Bacterial and Viral Co-Infections
hi The COVID-19 pandemic exposed the lack of antiviral agents available for human use, while the complexity of the physiological changes caused by coronavirus (SARS-CoV-2) imposed the prescription of multidrug pharmacotherapy to treat infected patients. In a significant number of cases, it was necessary to add antibiotics to the prescription to decrease the risk of co-infections, preventing the worsening of the patient’s condition. However, the precautionary use of antibiotics corroborated to increase bacterial resistance. Since the development of vaccines for COVID-19, the pandemic scenario has changed, ...
Source: Molecules - November 25, 2022 Category: Chemistry Authors: Nath ália Barroso Almeida Duarte Jacqueline Aparecida Takahashi Tags: Review Source Type: research

Molecules, Vol. 27, Pages 8182: Theoretical Studies of Leu-Pro-Arg-Asp-Ala Pentapeptide (LPRDA) Binding to Sortase A of Staphylococcus aureus
sev Sortase A (SrtA) of Staphylococcus aureus is a well-defined molecular target to combat the virulence of these clinically important bacteria. However up to now no efficient drugs or even clinical candidates are known, hence the search for such drugs is still relevant and necessary. SrtA is a complex target, so many straight-forward techniques for modeling using the structure-based drug design (SBDD) fail to produce the results they used to bring for other, simpler, targets. In this work we conduct theoretical studies of the binding/activity of Leu-Pro-Arg-Asp-Ala (LPRDA) polypeptide, which was recently shown to poss...
Source: Molecules - November 24, 2022 Category: Chemistry Authors: Dmitry A. Shulga Konstantin V. Kudryavtsev Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8152: N-1,3-Dialkyl(aryl)-2-oxoimidazolidin-4-ylidene-aryl(alkyl)sulphonamides as Novel Selective Human Cannabinoid Type 2 Receptor (hCB2R) Ligands; Insights into the Mechanism of Receptor Activation/Deactivation
Konstantin Chegaev Cannabinoid type 1 (hCB1) and type 2 (hCB2) receptors are pleiotropic and crucial targets whose signaling contributes to physiological homeostasis and its restoration after injury. Being predominantly expressed in peripheral tissues, hCB2R represents a safer therapeutic target than hCB1R, which is highly expressed in the brain, where it regulates processes related to cognition, memory, and motor control. The development of hCB2R ligands represents a therapeutic opportunity for treating diseases such as pain, inflammation and cancer. Identifying new selective scaffolds for cannabinoids and determining...
Source: Molecules - November 23, 2022 Category: Chemistry Authors: Eleonora Gianquinto Federica Sodano Barbara Rolando Magdalena Kostrzewa Marco Allar à Ali Mokhtar Mahmoud Poulami Kumar Francesca Spyrakis Alessia Ligresti Konstantin Chegaev Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8109: Antitumor Activity and Mechanism of Action of the Antimicrobial Peptide AMP-17 on Human Leukemia K562 Cells
In conclusion, these results suggest that the antitumor activity of AMP-17 may be achieved by disrupting cell structure and inducing apoptosis. Therefore, AMP-17 is expected to be a novel potential agent candidate for leukemia treatment.
Source: Molecules - November 21, 2022 Category: Chemistry Authors: Zhuqing Tian Longbing Yang Mingjiao Huang Chaoqin Sun Mingming Chen Wenjing Zhao Jian Peng Guo Guo Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7963: A New Therapeutic Trend: Natural Medicine for Ameliorating Ischemic Stroke via PI3K/Akt Signaling Pathway
Wei Lan Ischemic stroke (IS) is an acute cerebrovascular disease caused by sudden arterial occlusion, which is characterized by a high morbidity, mortality, and disability rate. It is one of the most important causes of nervous system morbidity and mortality in the world. In recent years, the search for new medicine for the treatment of IS has become an attractive research focus. Due to the extremely limited time window of traditional medicine treatment, some side effects may occur, and accompanied by the occurrence of adverse reactions, the frequency of exploration with natural medicine is significantly increased. P...
Source: Molecules - November 17, 2022 Category: Chemistry Authors: Xian Liu Xinyu Xiao Xue Han Lan Yao Wei Lan Tags: Review Source Type: research

Molecules, Vol. 27, Pages 7933: Citroflavonoids as Promising Agents for Drug Discovery in Diabetes and Hypertension: A Systematic Review of Experimental Studies
Núñez Flavonoids are naturally occurring compounds widely distributed in the Citrus genus. These natural compounds have many health benefits, mainly for metabolic and cardiovascular diseases. In fact, some these compounds are components of drug products with approved indications for peripheral vascular insufficiency and hemorrhoids. However, information on pharmacological effects of these compounds remains disperse and there is scarce comprehensive analysis of whole data and evidence. These kinds of evidence analyses could be necessary in drug design and the development of novel and innovate drug products in diabetes...
Source: Molecules - November 16, 2022 Category: Chemistry Authors: Rolffy Ortiz-Andrade Jes ús Alfredo Araujo León Juan Carlos S ánchez-Salgado Amanda S ánchez-Recillas Priscila Vazquez-Garcia Emanuel Hern ández-Núñez Tags: Systematic Review Source Type: research

Molecules, Vol. 27, Pages 7915: Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review
. Soliman The past decade has seen most antimalarial drugs lose their clinical potency stemming from parasite resistance. Despite immense efforts by researchers to mitigate this global scourge, a breakthrough is yet to be achieved, as most current malaria chemotherapies suffer the same fate. Though the etiology of parasite resistance is not well understood, the parasite’s complex life has been implicated. A drug-combination therapy with artemisinin as the central drug, artemisinin-based combination therapy (ACT), is currently the preferred malaria chemotherapy in most endemic zones. The emerging concern o...
Source: Molecules - November 16, 2022 Category: Chemistry Authors: Ransford Oduro Kumi Belinda Oti Nader E. Abo-Dya Mohamed Issa Alahmdi Mahmoud E. S. Soliman Tags: Review Source Type: research