Anna Artese
YOU?
Author Swipe
Detailed in silico Evaluation of WNV Proteins: Dynamic and Thermodynamic Insights into Doravirine as a Potential Multitarget Agent Open
These findings provide in silico evidence supporting doravirine as a promising multitarget inhibitor of WNV, warranting further investigation for its repurposing for WNV treatment.
Discovery of a Promising Hydroxyamino-Piperidine HDAC6 Inhibitor via Integrated Virtual Screening and Experimental Validation in Multiple Myeloma Open
Background: Histone deacetylase 6 (HDAC6) is a unique class IIb HDAC isozyme characterized by two catalytic domains and a zinc finger ubiquitin-binding domain. It plays critical roles in various cellular processes, including protein degrad…
Novel and repurposed antiviral molecules for arbovirus infections with epidemic Potential: A systematic review Open
This systematic review investigates experimental and repurposed antiviral molecules for epidemic-potential arboviruses, including dengue (DENV), Zika (ZIKV), chikungunya (CHIKV), West Nile (WNV), and Usutu (USUV) viruses. Arboviral disease…
Insights into the Currently Available Drugs and Investigational Compounds Against RSV with a Focus on Their Drug-Resistance Profiles Open
Respiratory syncytial virus (RSV) is a leading cause of severe respiratory illness in infants, young children, as well as elderly and immunocompromised patients worldwide. RSV is classified into two major subtypes, RSV-A and RSV-B, and rem…
View article: Hit Identification and Functional Validation of Novel Dual Inhibitors of HDAC8 and Tubulin Identified by Combining Docking and Molecular Dynamics Simulations
Hit Identification and Functional Validation of Novel Dual Inhibitors of HDAC8 and Tubulin Identified by Combining Docking and Molecular Dynamics Simulations Open
Chromatin organization, which is under the control of histone deacetylases (HDACs), is frequently deregulated in cancer cells. Amongst HDACs, HDAC8 plays an oncogenic role in different neoplasias by acting on both histone and non-histone s…
Correction: Curcio et al. The Histone Deacetylase Family: Structural Features and Application of Combined Computational Methods. Pharmaceuticals 2024, 17, 620 Open
In the original publication [...]
View article: An overview on olfaction in the biological, analytical, computational, and machine learning fields
An overview on olfaction in the biological, analytical, computational, and machine learning fields Open
Recently, the comprehension of odor perception has advanced, unveiling the mysteries of the molecular receptors within the nasal passages and the intricate mechanisms governing signal transmission between these receptors, the olfactory bul…
View article: TERRA G‐quadruplex stabilization behind the anti‐multiple myeloma activity: Novel insights about resveratrol pleiotropic effects
TERRA G‐quadruplex stabilization behind the anti‐multiple myeloma activity: Novel insights about resveratrol pleiotropic effects Open
Resveratrol (RSV) is a nutraceutical compound belonging to the nonflavonoid polyphenol family, whose antioxidants, anti‐inflammatory, and antitumoral properties have been widely investigated. The ability of RSV to provide beneficial effect…
The Histone Deacetylase Family: Structural Features and Application of Combined Computational Methods Open
Histone deacetylases (HDACs) are crucial in gene transcription, removing acetyl groups from histones. They also influence the deacetylation of non-histone proteins, contributing to the regulation of various biological processes. Thus, HDAC…
Targeting non-coding RNAs: Perspectives and challenges of in-silico approaches Open
The growing information currently available on the central role of non-coding RNAs (ncRNAs) including microRNAs (miRNAS) and long non-coding RNAs (lncRNAs) for chronic and degenerative human diseases makes them attractive therapeutic targe…
View article: Molecular and Structural Aspects of Clinically Relevant Mutations of SARS-CoV-2 RNA-Dependent RNA Polymerase in Remdesivir-Treated Patients
Molecular and Structural Aspects of Clinically Relevant Mutations of SARS-CoV-2 RNA-Dependent RNA Polymerase in Remdesivir-Treated Patients Open
(1) Background: SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) is a promising therapeutic target to fight COVID-19, and many RdRp inhibitors nucleotide/nucleoside analogs, such as remdesivir, have been identified or are in clinical studies…
Hit identification of novel small molecules interfering with <i>MALAT1</i> triplex by a structure‐based virtual screening Open
Nowadays, RNA is an attractive target for the design of new small molecules with different pharmacological activities. Among several RNA molecules, long noncoding RNAs (lncRNAs) are extensively reported to be involved in cancer pathogenesi…
View article: Targeting SARS-CoV-2 Main Protease: A Successful Story Guided by an <i>In Silico</i> Drug Repurposing Approach
Targeting SARS-CoV-2 Main Protease: A Successful Story Guided by an <i>In Silico</i> Drug Repurposing Approach Open
The SARS-CoV-2 main protease (Mpro) is a crucial enzyme for viral replication and has been considered an attractive drug target for the treatment of COVID-19. In this study, virtual screening techniques and in vitro assays were combined to…
View article: <i>In Silico</i>-Guided Rational Drug Design and Synthesis of Novel 4-(Thiophen-2-yl)butanamides as Potent and Selective TRPV1 Agonists
<i>In Silico</i>-Guided Rational Drug Design and Synthesis of Novel 4-(Thiophen-2-yl)butanamides as Potent and Selective TRPV1 Agonists Open
We describe an in silico-guided rational drug design and the synthesis of the suggested ligands, aimed at improving the TRPV1-ligand binding properties and the potency of N-(4-hydroxy-3-methoxybenzyl)-4-(thiophen-2-yl) butanamide I, a prev…
TERRA G-quadruplex stabilization as a new therapeutic strategy for multiple myeloma Open
Background Multiple myeloma (MM) is a hematologic malignancy characterized by high genomic instability, and telomere dysfunction is an important cause of acquired genomic alterations. Telomeric repeat-containing RNA (TERRA) transcripts are…
View article: Targeting SARS-CoV-2 nsp13 Helicase and Assessment of Druggability Pockets: Identification of Two Potent Inhibitors by a Multi-Site In Silico Drug Repurposing Approach
Targeting SARS-CoV-2 nsp13 Helicase and Assessment of Druggability Pockets: Identification of Two Potent Inhibitors by a Multi-Site In Silico Drug Repurposing Approach Open
The SARS-CoV-2 non-structural protein 13 (nsp13) helicase is an essential enzyme for viral replication and has been identified as an attractive target for the development of new antiviral drugs. In detail, the helicase catalyzes the unwind…
Chromene Derivatives as Selective TERRA G-Quadruplex RNA Binders with Antiproliferative Properties Open
In mammalian cells, telomerase transcribes telomeres in large G-rich non-coding RNA, known as telomeric repeat-containing RNA (TERRA), which folds into noncanonical nucleic acid secondary structures called G-quadruplexes (G4s). Since TERRA…
Update on SARS-CoV-2 Omicron Variant of Concern and Its Peculiar Mutational Profile Open
The Omicron variant of concern (VOC) has a peculiar spectrum of mutations characterized by the acquisition of mutations or deletions rarely detected in previously identified variants, particularly in the spike glycoprotein. Such mutations,…
View article: Natural Products Extracted from Fungal Species as New Potential Anti-Cancer Drugs: A Structure-Based Drug Repurposing Approach Targeting HDAC7
Natural Products Extracted from Fungal Species as New Potential Anti-Cancer Drugs: A Structure-Based Drug Repurposing Approach Targeting HDAC7 Open
Mushrooms can be considered a valuable source of natural bioactive compounds with potential polypharmacological effects due to their proven antimicrobial, antiviral, antitumor, and antioxidant activities. In order to identify new potential…
Key genetic elements, single and in clusters, underlying geographically dependent SARS-CoV-2 genetic adaptation and their impact on binding affinity for drugs and immune control Open
Objectives To define key genetic elements, single or in clusters, underlying SARS-CoV-2 (severe acute respiratory syndrome coronavirus-2) evolutionary diversification across continents, and their impact on drug-binding affinity and viral a…
View article: In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition
In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with Human Carbonic Anhydrase IX and XII Inhibition Open
The tumor-associated isoenzymes hCA IX and hCA XII catalyze the hydration of carbon dioxide to bicarbonate and protons. These isoforms are highly overexpressed in many types of cancer, where they contribute to the acidification of the tumo…
View article: In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with IX and XII hCA Inhibition
In Silico Identification and Biological Evaluation of Antioxidant Food Components Endowed with IX and XII hCA Inhibition Open
The tumour-associated isoenzymes, hCA IX and hCA XII catalyze the hydration of carbon dioxide to bicarbonate and protons. These isoforms are highly overexpressed in many types of cancer, where they contribute for the acidification of the t…
Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors Open
Essential oils (EOs) are popular in aromatherapy, a branch of alternative medicine that claims their curative effects. Moreover, several studies reported EOs as potential anti-cancer agents by inducing apoptosis in different cancer cell mo…
Folding intermediate states of the parallel human telomeric G-quadruplex DNA explored using Well-Tempered Metadynamics Open
An increasingly comprehension of the folding intermediate states of DNA G-quadruplexes (G4s) is currently an important scientific challenge, especially for the human telomeric ( h-te l) G4s-forming sequences, characterized by a highly poly…
<i>In Silico</i> Identification of Piperidinyl-amine Derivatives as Novel Dual Binders of Oncogene c-myc/c-Kit G-quadruplexes Open
In the last years, it has been shown that the DNA secondary structure known as G-quadruplex is also involved in the regulation of oncogenes transcription, such as c-myc, c-Kit, KRAS, Bcl-2, VEGF, and PDGF. DNA G-quadruplexes, formed in the…