Eugene Muratov

Eugene Muratov
University of North Carolina at Chapel Hill | UNC · Eshelman School of Pharmacy

PhD

About

243
Publications
50,062
Reads
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8,025
Citations
Additional affiliations
November 2006 - May 2008
Jackson State University
Position
  • PostDoc Position
December 2000 - present
National Academy of Sciences of Ukraine
Position
  • Senior Scientists
Education
December 2000 - October 2004
A. V. Bogatsky Physico-Chemical Institute NAS of Ukraine
Field of study
  • Organic Chemistry
September 1999 - June 2000
Odessa National Polytechnic University
Field of study
  • Technology of Organic Substances
September 1995 - June 1999
Odessa National Polytechnic University
Field of study
  • Technology of Pharmaceutical Substances

Publications

Publications (243)
Article
Full-text available
Prediction of chemical bioactivity and physical properties has been one of the most important applications of statistical and more recently, machine learning and artificial intelligence methods in chemical sciences. This field of research, broadly known as quantitative structure–activity relationships (QSAR) modeling, has developed many important a...
Article
Full-text available
Antiviral drug development for COVID-19 is occurring at an unprecedented pace, yet there are still limited therapeutic options for treating this disease. We hypothesized that combining drugs with independent mechanisms of action could result in synergy against SARS-CoV-2, thus generating better antiviral efficacy. Using in silico approaches, we pri...
Article
Here, we propose a broad concept of ‘Clinical Outcome Pathways’ (COPs), which are defined as a series of key molecular and cellular events that underlie therapeutic effects of drug molecules. We formalize COPs as a chain of the following events: molecular initiating event (MIE) → intermediate event(s) → clinical outcome. We illustrate the concept w...
Article
Full-text available
Background: Modern chemical toxicology is facing a growing need to Reduce, Refine, and Replace animal tests (Russell 1959) for hazard identification. The most common type of animal assays for acute toxicity assessment of chemicals used as pesticides, pharmaceuticals, or in cosmetic products is known as a "6-pack" battery of tests, including three...
Article
In the United States, a pre-market regulatory submission for any medical device that comes into contact with either a patient or the clinical practitioner must include an adequate toxicity evaluation of chemical substances that can be released from the device during its intended use. These substances, also referred to as extractables and leachables...
Article
Leishmaniasis is a neglected tropical disease caused by protozoa of the genus Leishmania. Current drug treatments for leishmaniasis are outdated and questionable due to variability in their effectiveness between different Leishmania species. In this perspective, we combined two predictive ligand-based virtual screening models to select potentially...
Article
i>Trypanosoma Leishmania Candida albicans Salmonella enterica Escherichia coli Here we report the development of MolPredictX, an innovate and freely accessible web interface for biological activity predictions of query molecules. MolPredictX utilizes in‐house QSAR models to provide 27 qualitative predictions (active or inactive), and quantitative p...
Article
Plants of Hyptidinae subtribe (Lamiaceae - family), as Mesosphaerum sidifolium, are a source of bioactive molecules. In the search for new drug candidates, we perform chemical characterization of diterpenes isolated from the aerial parts of M. sidifolium was carried out with uni- and bidimensional NMR spectral data, and evaluate in silico through t...
Preprint
Full-text available
Diseases caused by new viruses costs thousands if not millions of human lives and trillions of dollars in damage to the global economy. Despite the rapid development of vaccines for SARS-CoV-2, the lack of small molecule antiviral drugs that work against multiple viral families (broad-spectrum antivirals; BSAs) has left the entire world human popul...
Article
The COVID-19 pandemic has had enormous health, economic, and social consequences. Vaccines have been successful in reducing rates of infection and hospitalization, but there is still a need for acute treatment of the disease. We investigate whether compounds that bind the human angiotensin-converting enzyme 2 (ACE2) protein can decrease SARS-CoV-2...
Article
Chagas disease, a neglected tropical disease, is endemic in 21 Latin American countries and particularly prevalent in Brazil. Chagas disease has drawn more attention in recent years due to its expansion into non-endemic areas. The aim of this work was to computationally identify and experimentally validate the natural products from an Annonaceae fa...
Article
Coronaviruses are a class of single-stranded, positive-sense RNA viruses that have caused three major outbreaks over the past two decades: Middle East respiratory syndrome–related coronavirus (MERS-CoV), severe acute respiratory syndrome coronavirus (SARS-CoV), and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). All outbreaks have bee...
Poster
Glycogen Synthase Kinase-3 beta (GSK-3β) is an enzyme playing a crucial role in Alzheimer’s disease by regulating key neuropathological features in the central nervous system. Allosteric inhibitors of this kinase have been validated as a promising therapeutic option due to their selective and subtle modulation, lowering the chance of producing side...
Preprint
The COVID-19 pandemic has had enormous health, economic, and social consequences. Vaccines have been successful in reducing rates of infection and hospitalization, but there is still a need for an acute treatment for the disease. We investigate whether compounds that bind the human ACE2 protein can interrupt SARS-CoV-2 replication without damaging...
Preprint
Objective Social media mining may provide surprising information about unknown effects of drugs. We endeavored to uncover such unknown drug-disease relationships by text mining of audio record transcripts from the popular NPR show, The People’s Pharmacy. Materials and Methods We used Google Cloud to transcribe episodes of the NPR podcast into text...
Preprint
Odorants are typically classified by specially trained individuals using subjective verbal scent descriptors. Herein, we used natural language processing to develop standardized semantic profiles of mono-molecular odorants. We have (i) curated and integrated scent perception data for mono-molecular odorants from 4 online sources; (ii) represented v...
Article
Full-text available
Schistosomiasis is a chronic parasitic disease caused by trematodes of the genus Schistosoma; it is commonly caused by Schistosoma mansoni, which is transmitted by Bioamphalaria snails. Studies show that more than 200 million people are infected and that more than 90% of them live in Africa. Treatment with praziquantel has the best cost–benefit res...
Chapter
Recently, we have introduced fast-calculated and reliable statistical criteria to estimate whether a predictive QSAR model can be built for a given chemical dataset. These modelability criteria were successfully applied to more than 100 datasets with a binary response variable. In this study, we have extended the modelability approach to datasets w...
Preprint
Full-text available
Safety evaluation for medical devices includes the toxicity assessment of chemicals used in device manufacturing, cleansing and/or sterilization that may leach into a patient. According to international standards on biocompatibility assessments (ISO 10993), chemicals that could be released from medical devices should be evaluated for their potentia...
Article
Full-text available
Eye irritation and corrosion are fundamental considerations in developing chemicals to be used in or near the eye, from cleaning products to ophthalmic solutions. Unfortunately, animal testing is currently the standard method to identify compounds that cause eye irritation or corrosion. Yet, there is growing pressure on the part of regulatory agenc...
Article
The COVID-19 pandemic has catalyzed a widespread effort to identify drug candidates and biological targets of relevance to SARS-COV-2 infection, which resulted in large numbers of publications on this subject. We have built the COVID-19 Knowledge Extractor (COKE), a web application to extract, curate, and annotate essential drug-target relationship...
Article
Chemically induced toxicity is the leading cause of recent extinction of honey bees. In this regard, we developed an innovative artificial intelligence-based web app (BeeToxAI) for assessing the acute toxicity of chemicals to Apis mellifera. Initially, we developed and externally validated QSAR models for classification (external set accuracy ∼91%)...
Article
The conventional drug discovery pipeline has proven to be unsustainable for rare diseases. Herein, we discuss recent advances in biomedical knowledge mining applied to discovering therapeutics for rare diseases. We summarize current chemogenomics data of relevance to rare diseases and provide a perspective on the effectiveness of machine learning (...
Article
Background Neglected diseases require special attention when looking for new therapeutic alternatives, as these are diseases of extreme complexity and severity that affect populations belonging to lower social classes who are lacking access to basic rights such as basic sanitation. Introduction Among the alternatives available for obtaining new dr...
Article
Full-text available
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described. The advantages of utilizing this methodology, especially for the interpretation of QSAR/QSPR models, are presented in comparison to other fragmentary methods of...
Article
Full-text available
The Annonaceae family of plants is one of the most anatomically and structurally uniform families. Chemotaxonomy is a common practice to determine the chemical patterns within these families at different phylogenetic levels. The aim of this study was to build a dataset of all the secondary metabolites isolated within the Annonaceae family and to pe...
Article
New Approach Methodologies (NAMs) that employ artificial intelligence (AI) for predicting adverse effects of chemicals have generated optimistic expectations as alternatives to animal testing. However, the major underappreciated challenge in developing robust and predictive AI models is the impact of the quality of the input data on the model accur...
Article
Full-text available
COVID-19 has resulted in huge numbers of infections and deaths worldwide and brought the most severe disruptions to societies and economies since the Great Depression. Massive experimental and computational research effort to understand and characterize the disease and rapidly develop diagnostics, vaccines, and drugs has emerged in response to this...
Poster
Assessment of pharmacokinetic properties of compounds is a critical step in drug discovery. Measuring hepatic stability is essential in establishing the drug accumulation and clearance in the body. Usually, this endpoint is evaluated in vivo, using rats, or in vitro, using human liver microsomes. Recently, in silico approaches been recognized as al...
Article
Full-text available
Organic chemicals identified in raw landfill leachate (LL) and their transformation products (TPs), formed during Fenton treatment, were analyzed for chemical safety following REACH guidelines. The raw LL was located in the metropolitan region of Campina Grande, in northeast Brazil. We elucidated 197 unique chemical structures, including 154 compou...
Article
Natural products and their secondary metabolites are promising starting points for the development of drug prototypes and new drugs, as many current treatments for numerous diseases are directly or indirectly related to such compounds. State-of-the-art, curated, integrated, and frequently updated databases of secondary metabolites are thus highly r...
Article
Full-text available
Objective: This study aimed to describe the synthesis and biological/pharmacokinetic potential of the 1,3-diisobutoxypropan-2-yl nitrate (NDIBP) using in silico and ex vivo approaches. Methods: The compound was characterized by Fourier-transform infrared spectroscopy and 1H and 13C- nuclear magnetic resonance spectra. NDIBP biological activity spec...
Article
Full-text available
Background: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to evaluate all new and existing chemicals using traditi...
Article
Full-text available
Parasitic diseases remain as unresolved health issues worldwide. While for some parasites the treatments involve drug combinations with serious side effects, for others, chemical therapies are inefficient due to the emergence of drug resistance. This urges the search for novel antiparasitic agents able to act through multiple mechanisms of action....
Article
Many laboratories working in the field of drug discovery use the ZINC database to identify and then acquire commercially available chemicals. However, finding the best deal for a given compound is often time-intensive and laborious, as the process involves searching for all vendors selling the desired compound, comparing prices, and interacting wit...
Article
Computational methods to predict molecular properties regarding safety and toxicology represent alternative approaches to expedite drug development, screen environmental chemicals, and thus significantly reduce associated time and costs. There is a strong need and interest in the development of computational methods that yield reliable predictions...
Article
Background Natural products are useful agents for the discovery of new lead-compounds and effective drugs to combat coronaviruses (CoV). Objective The present work provides an overview of natural substances, plant extracts, and essential oils as potential antiSARS-CoV agents. In addition, this work evaluates their drug-like properties which are es...
Article
Background: Organocalcogens are a class of organic compounds obtained by synthesis experiments to include S, Se, or Te. Among the elements that comprise this class, Se is characterized as an essential mineral and nutrient for humans. Se has been widely studied in many aspects. Organic synthesis of organoselenides is used for obtaining new potentia...
Conference Paper
Full-text available
Dear colleagues worldwide, we are glad to invite you to MOL2NET-07, International Conference on Multidisciplinary Sciences, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2021. MOL2NET is an international conference formed by an association of several inter-university tansatlantic workshops or sessions. These workshops are chaired by one North...
Article
Leishmaniasis is a complex disease caused by over 20 Leishmania species that primarily affect populations with poor socioeconomic conditions. Currently available drugs for leishmaniasis treatment include amphotericin B, paromomycin, and pentavalent antimonials, which have been associated with several limitations, such as low efficacy, the developme...
Article
The ability of epigenetic markers to affect genome function has enabled transformative changes in drug discovery, especially in cancer and other emerging therapeutic areas. Concordant with the introduction of the term ‘epi-informatics’, the size of the epigenetically relevant chemical space has grown substantially and so did the number of applicati...
Article
Pesticides are used to control and combat insects and pests in the agricultural sector, households, and public health programs. The frequent and disorderly use of these pesticides may lead to variety of undesired effects. Therefore, natural products have many advantages over to synthetic compounds to be used as insecticides. The goal of this study...
Preprint
Full-text available
p> Objective: The COVID-19 pandemic has catalyzed a widespread effort to identify drug candidates and biological targets of relevance to SARS-COV-2 infection, which resulted in large numbers of publications on this subject. We have built the CO VID-19 K nowledge E xtractor (COKE), a web application to extract, curate, and annotate essential drug-ta...
Preprint
Full-text available
p> Since 2009, animal testing for cosmetic products has been prohibited in Europe, and in 2016, US EPA announced their intent to modernize the so-called "6-pack" of acute toxicity tests (acute oral toxicity, acute dermal toxicity, acute inhalation toxicity, skin irritation and corrosion, eye irritation and corrosion, and skin sensitization) and exp...
Preprint
Since 2009, animal testing for cosmetic products has been prohibited in Europe, and in 2016, US EPA announced their intent to modernize the so-called "6-pack" of acute toxicity tests (acute oral toxicity, acute dermal toxicity, acute inhalation toxicity, skin irritation and corrosion, eye irritation and corrosion, and skin sensitization) and expand...
Article
Full-text available
In response to the COVID-19 pandemic, we established COVID-KOP, a new knowledgebase integrating the existing ROBOKOP biomedical knowledge graph with information from recent biomedical literature on COVID-19 annotated in the CORD-19 collection. COVID-KOP can be used effectively to generate new hypotheses concerning repurposing of known drugs and cli...
Preprint
Full-text available
Objective: We aim to learn potential novel cures for diseases from unstructured text sources. More specifically, we seek to extract drug-disease pairs of potential cures to diseases by a simple reasoning over the structure of spoken text. Materials and Methods: We use Google Cloud to transcribe podcast episodes of an NPR radio show. We then build a...
Article
Full-text available
The increasing availability of extensive collections of chemical compounds associated with experimental data provides an opportunity to build predictive quantitative structure-activity relationship (QSAR) models using machine learning (ML) algorithms. These models can promote data-driven decisions and have the potential to speed up the drug discove...
Article
Full-text available
Constant research with natural products has generated, over time, a large number of compounds with potential to be evaluated in several biological tests and subsequently have been cataloged in databases that allow other researchers perform virtual screenings on activity in various biological systems. This considerably reduces the time for the devel...
Article
The main protease (Mpro) of the SARS‐CoV‐2 has been proposed as one of the major drug targets for COVID‐19. We have identified the experimental data on the inhibitory activity of compounds tested against the closely related (96% sequence identity, 100% active site conservation) Mpro of SARS‐CoV. We developed QSAR models of these inhibitors and empl...
Article
Small, colloidally-aggregating molecules (SCAMs) are the most common source of false positives in high-throughput screening (HTS) campaigns. Although SCAMs can be experimentally detected and suppressed by the addition of detergent in the assay buffer, detergent sensitivity is not routinely monitored in HTS. Computational methods are thus needed to...
Article
Safety assessment is an essential component of the regulatory acceptance of industrial chemicals. Previously we have developed a model to predict skin sensitization potential of chemicals for two assays, human patch test and murine local lymph node assay, and implemented this model in a web portal. Here, we report on the substantially revised and e...
Preprint
Full-text available
COVID-19 is undoubtedly the most impactful viral disease of the current century, afflicting millions worldwide. As yet, there is not an approved vaccine, as well as limited options from existing drugs for treating this disease. We hypothesized that combining drugs with independent mechanisms of action could result in synergy against SARS-CoV-2. Usi...
Article
Full-text available
Here, we explore the dynamics of the response of the scientific community to several epidemics, including Coronavirus 2019 (COVID-19), as assessed by the numbers of clinical trials, publications, and level of research funding over time. All six prior epidemics studied [bird flu, severe acute respiratory syndrome (SARS), swine flu, Middle East Respi...
Conference Paper
Full-text available
Welcome From Chairs Dear colleagues worldwide, we are glad to invite you to MOL2NET-05, International Conference on Multidisciplinary Sciences, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2019. MOL2NET is a year-round conference series with multiple associated workshops worldwide running and open to submissions almost all the year, please r...
Preprint
Full-text available
In response to the COVID-19 pandemic, we established COVID-KOP, a new knowledgebase integrating the existing ROBOKOP biomedical knowledge graph with information from recent biomedical literature on COVID-19 annotated in the CORD-19 collection. COVID-KOP can be used effectively to test new hypotheses concerning repurposing of known drugs and clinica...
Preprint
Full-text available
p>In response to the COVID-19 pandemic, we established COVID-KOP, a new knowledgebase integrating the existing ROBOKOP biomedical knowledge graph with information from recent biomedical literature on COVID-19 annotated in the CORD-19 collection. COVID-KOP can be used effectively to test new hypotheses concerning repurposing of known drugs and clini...