Riccardo Zanni

University of Valencia | UV · Physical Chemistry

Antimicrobial resistance (AMR) is a pressing global issue exacerbated by the abuse of antibiotics and the formation of bacterial biofilms, which cause up to 80% of human bacterial infections. This study presents a computational strategy to address AMR by developing three novel quantitative structure–activity relationship (QSAR) models based on mole...

In a previously published study, the authors devised a molecular topology QSAR (quantitative structure–activity relationship) approach to detect novel fungicides acting as inhibitors of chitin deacetylase (CDA). Several of the chosen compounds exhibited noteworthy activity. Due to the close relationship between chitin-related proteins present in fu...

Fungicide resistance is a major concern in modern agriculture; therefore, there is a pressing demand to develop new, greener chemicals. Chitin is a major component of the fungal cell wall and a well-known elicitor of plant immunity. To overcome chitin recognition, fungal pathogens developed different strategies, with chitin deacetylase (CDA) activi...

During an emergency, such as a pandemic in which time and resources are extremely scarce, it is important to find effective and rapid solutions when searching for possible treatments. One possibility in this regard is the repurposing of available “on the market” drugs. This is a proof of the concept study showing the potential of a collaboration be...

Even if amyotrophic lateral sclerosis is still considered an orphan disease to date, its prevalence among the population is growing fast. Despite the efforts made by researchers and pharmaceutical companies, the cryptic information related to the biological and physiological onset mechanisms, as well as the complexity in identifying specific pharma...

Fungicide resistance is a serious problem for agriculture. This is particularly apparent in the case of powdery mildew fungi. Therefore, there is an urgent need to develop new agrochemicals. Chitin is a well-known elicitor of plant immunity, and fungal pathogens have evolved strategies to overcome its detection. Among these strategies, chitin deace...

Esta patente se ha generado en el marco del proyecto AGL2016-76216-C2-2-R, titulado: "DESARROLLO DE NUEVAS HERRAMIENTAS PARA EL CONTROL DE OIDIOS". MINECO. Ministerio de Economía y Competitividad. España

Since the outbreak of the actual SARS-CoV-2 pandemic, much has been discussed about the effectiveness of a treatment based on hydroxychloroquine combined with azithromycin or some other macrolide. However, few articles have dealt with the possibility to use macrolides alone in treating the disease. In the present article, the authors hypothesis cen...

The global pandemic caused by the emerging severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is threatening the health and economic systems worldwide. Despite the enormous efforts of scientists and clinicians around the world, there is still no drug or vaccine available worldwide for the treatment and prevention of the infection. A rapid...

Family of antibiotics as potential SARS-CoV-2 protease and spike protein inhibitors, and therefore useful in the treatment of COVID-19

Nowadays, crop protection is a major concern and how to proceed is a delicate point of contention. New products must be safe and ecofriendly in accordance with the actual legislation. In this context, we present a quantitative structure–activity relationship strategy based on molecular topology as a tool for generating natural products as potential...

The present communication illustrates the results of a computational study based on molecular topology, focused on the repositioning of drugs to treat the SARS-CoV-2 virus, better known as coronavirus, responsible for the COVID-19 disease. Using lopinavir, a well-known viral protease inhibitor as the reference drug, a mathematical pattern is found...

Introduction Most methods in molecular and drug design are currently based on physicochemical descriptors. However, molecular topology, which relies on topological descriptors, has also shown value for molecular design even if it does not take into account the physical or chemical properties of ligands and receptors, including the ligand-receptor i...

The present communication illustrates the results of a computational study based on molecular topology, focused on the repositioning of drugs to treat the SARS-CoV-2 virus, better known as Coronavirus, responsible for the COVID-19 disease. Using lopinavir, a well-known viral protease inhibitor as the reference drug, a mathematical pattern is found...

This invention relates to a method for identifying a compound with potential pesticide activity against a chitin containing organism, said compound being an inhibitor of chitin deacetylase (CDA). The method comprises virtual and experimental approaches including molecular topology equations to screen chemical databases and experimental analyses of...

The aim of the present study is to show how molecular topology can be a powerful in silico tool for the prediction of the fungicidal activity of several diphenylamine derivatives against three fungal species (cucumber downy mildew, rice blast and cucumber gray mold). A multi-target QSAR model was developed, and two strategies were followed. First i...

A web application, DesMol2, which offers two main functionalities, is presented: the construction of molecular libraries and the calculation of topological indices. These functionalities are explained through a practical example of research of active molecules to the formylpeptide receptor (FPR), a receptor associated with chronic inflammation in s...

Several experimental properties of alkanes are described by means of multilinear models at the cross-validation level. The models have been obtained considering two main sets of descriptors: mathematically-based and experimental ones. The best models are obtained normally involving one of the two sets. The main goal of this work is to show how the...

The aim of the present study is to show how molecular topology can be a powerful in silico tool for the prediction of the fungicidal activity of several diphenylamine derivatives against three fungal species (cucumber downy mildew, rice blast and cucumber gray mold). A multi-target QSAR model was developed, and two strategies were followed. First i...

Background: The last decade was characterized by a growing awareness about the severity of dementia in the field of age-related and no age-related diseases and about the importance to invest resources in the research of new, effective treatments. Among the dementias, Alzheimer's plays a substantial role because of its extremely high incidence and...

The control of antimicrobial resistance (AMR) seems to have come to an impasse. The use and abuse of antibacterial drugs has had major consequences on the genetic mutability of both pathogenic and nonpathogenic microorganisms, leading to the development of new highly resistant strains. Because of the complexity of this situation, an in silico strat...

The past within the future is the emblematic title of the present paper to describe the actual situation of molecular topology (MT) and graph theory in drug design. Graph theory can be considered as a classical and well-known discipline, which however cannot be considered out of date because its role in chemistry has become more and more important...

Introduction: Molecular topology (MT) has emerged in recent years as a powerful approach for the in silico generation of new drugs. In the last decade, its application has become more and more popular among the leading research groups in the field of quantitative structure-activity relationships (QSAR) and drug design. This has, in turn, contribut...

Background and purpose: Colorectal and prostate cancers are two of the most common types and cause of a high rate of deaths worldwide. Therefore, any strategy to stop or at least slacken the development and progression of malignant cells is an important therapeutic choice. The aim of the present work is the identification of novel cancer chemother...

Multi-target QSAR is a novel approach that can predict simultaneously the activity of a given chemical compound on different pharmacological targets. In this work, we have used molecular topology and statistical tools such as multilinear regression analysis and artificial neural networks, to achieve a multi-target QSAR model capable to predict the...

Human Intestinal Absorption (HIA) has been modeled many times by using classification models. However, regression models are scarce. Here, Artificial Neural Networks (ANNs) are implemented for this purpose. A dataset of structurally diverse chemicals with their respective experimental HIA were used to design robust, true predictive and widespread a...

The main purpose of the present review is to summarize the most significant works up to date in the field of multi-target QSAR (mt-QSAR), in order to emphasize the importance that this technique has acquired over the last decade. Unlike traditional QSAR techniques, mt-QSAR permits to calculate the probability of activity of a given compound against...

The present paper depicts the role of molecular topology in the study of similarity–dissimilarity between molecular structures. It proves that molecular topology represents a very useful tool for getting common patterns of pharmacological activity and hence an efficient approach for the search of novel lead drugs.

Introduction: Inflammatory bowel disease (IBD) represents an important class of chronic gastrointestinal tract disease. And although there are already several useful treatments to reduce and control the symptoms, there is still no cure. One drug discovery technique used is the computer-aided (in silico) discovery approach which has largely demonst...

Molecular topology has been applied to the search of QSAR models able to identify the anti-allergic activity of a wide group of heterogeneous compounds. Through the linear discriminant analysis and artificial neural networks, correct classification percentages above 85% for both the training set and the test set have been obtained. After carrying o...

Introduction: Nowadays the use of antihistamines (AH) is increasing steadily. These drugs are able to act on a variety of pathological conditions of the organism. A number of computer-aided (in silico) approaches have been developed to discover and develop novel AH drugs. Among these methods stand the ones based on drug-receptor docking, thermodyn...

QSAR based on molecular topology (MT) has proven to be a very efficient method in drug design and discovery. In this study, some models based on MT have been obtained by linear discriminant analysis (LDA) and artificial neural networks (ANN). Later on, the models were applied to the search of new cyclooxygenase (COX) inhibitors showing anti-inflamm...

Human African Trypanosomiasis, caused by the protozoan parasite Trypanosoma brucei, is characterized by a disabling chronic infectious process affecting millions of people worldwide. The therapeutic arsenal against this disease usually requires intravenous suministración, hindering accessibility and adherence to therapy. It has developed a topologi...

One of the main pharmacological problems today in the treatment of chronic inflammation diseases consists of the fact that anti-inflammatory drugs usually exhibit side effects. The natural products offer a great hope in the identification of bioactive lead compounds and their development into drugs for treating inflammatory diseases. Computer-aided...