Review
Pharmacology & Pharmacy
Celerino Abad-Zapatero
Summary: The field of ligand efficiency indices (LEIs) in drug discovery has evolved significantly over the past two decades, with various LEIs defined and applied to a certain degree of success and acceptance in the community. This review emphasizes the numerical and algebraic relationships among different LEIs and introduces the concept of 'ligand efficiency index' (LEI) as a vector variable with two interrelated components to provide direction and distance in the drug discovery process. The extension of ligand efficiency from a scalar to a vector is proposed to unify different formulations and emphasize the relationship among variables, offering a robust framework to assess the value of LEIs and incorporate them into workflows and protocols in drug discovery. Rigorous testing by the community is needed to determine the possible value of LEIs as reliable optimization variables.
EXPERT OPINION ON DRUG DISCOVERY
(2021)
Review
Pharmacology & Pharmacy
Christofer S. Tautermann, Jens M. Borghardt, Roland Pfau, Matthias Zentgraf, Nils Weskamp, Achim Sauer
Summary: The suitability of small molecules as oral drugs is often assessed by simple physicochemical rules or scores, which lack mechanistic background. This paper introduces new Compound Quality Scores that incorporate pharmacokinetic parameters and on-target potency, demonstrating their complementarity and superior performance through project examples.
DRUG DISCOVERY TODAY
(2023)
Article
Medicine, Research & Experimental
Suaad Nasrin, Mohammad Nazmul Islam, Mohammed Abu Tayab, Mst. Samima Nasrin, Md. Abu Bakar Siddique, Talha Bin Emran, A. S. M. Ali Reza
Summary: This study investigated the antidepressant, antidiarrheal, thrombolytic, and anti-inflammatory potential of Anisomeles indica. The results showed significant antidepressant, antidiarrheal, and anti-inflammatory effects of A. indica, suggesting its potential as a novel therapeutic agent.
BIOMEDICINE & PHARMACOTHERAPY
(2022)
Article
Biochemistry & Molecular Biology
Suvankar Banerjee, Shraddha Dumawat, Tarun Jha, Goverdhan Lanka, Nilanjan Adhikari, Balaram Ghosh
Summary: HDAC3 is an emerging target for the discovery of novel drug candidates against diseases including cancer. A machine learning method and chemical space exploration were used to analyze the structure of HDAC3 inhibitors and identify key features for HDAC3 inhibition.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Engineering, Environmental
Jaroslav Semerad, Ondrej Lhotsky, Alena Filipova, Ondrej Urban, Katerina Sirova, Jana Bohackova, Michael Komarek, Tomas Cajthaml
Summary: In this study, a sequence of anoxic/oxic chemico-biological treatments was used to successfully degrade HCHs in extremely contaminated soil. The best results were achieved with mZVI/nZVI, grass cuttings, and oxygen-releasing compounds, with 80% removal of HCHs achieved in 129 days and 98% degradation achieved after 1106 days. Switching between aerobic and anaerobic phases, along with the addition of grass, created suitable conditions for the biodegradation of HCHs and monochlorobenzene/benzene by microbes.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Lazar M. Davidovic, Darko Laketic, Jelena Cumic, Elena Jordanova, Igor Pantic
Summary: In recent years, various AI-based methods have been developed to uncover chemico-biological interactions associated with DNA damage and oxidative stress in the fields of molecular biology and toxicology. Research has focused on developing machine learning tools for assessing radiation-induced DNA damage and noncoding DNA sequence prediction and evaluation.
CHEMICO-BIOLOGICAL INTERACTIONS
(2021)
Article
Biodiversity Conservation
Xiaohuan Xie, Hanzhi Zhou, Zhonghua Gou
Summary: Many studies have found that green spaces are important for human physical and mental health. However, traditional methods of assessing green spaces, such as using green space ratio, do not effectively measure an individual's level of exposure. This study proposes a method to calculate real-time dynamic green space exposure indices and analyzes their relationship with static green space exposure measured using accessibility, availability, and visibility. A field study in Shenzhen showed that people who had high levels of static green space exposure in their workplaces also had high levels of dynamic green space exposure. Dynamic green space exposure was influenced by individual behaviors and travel time preferences. Overall, this study provides an interactive framework for analyzing both dynamic and static green space exposure based on individual behavior.
ECOLOGICAL INDICATORS
(2023)
Article
Biology
Juri Jin, Md. Helal Uddin Chowdhury, Tuhin Das, Sourav Biswas, Ke Wang, Md. Hafizur Rahman, Ki Young Choi, Md. Adnan
Summary: This study explores the potential therapeutic application of Ixeridium dentatum (ID) in treating atopic dermatitis (AD) through network pharmacology, molecular docking, and molecular dynamic simulation. The research identifies 40 bioactive compounds present in ID and determines their targets. The findings suggest that Stigmasta-5,22-dien-3-ol, Urea, n-Heptyl-, and 3-Epimoretenol have potential as key targets for the treatment of AD.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2023)
Article
Plant Sciences
Marzieh Jalilpour, Elham Chavoshi, Ahmad Jalalian
Summary: This research focuses on how different human practices, such as long-term non-cultivation and grazing, influence soil chemico-biological properties. The study found that soil organic components were higher in non-cultivated lands and it takes at least 15 years to restore the chemical and biological properties of non-cultivated lands. Additionally, the non-cultivated treatment significantly increased soil microbial respiration in aggregates.
JOURNAL OF SOIL SCIENCE AND PLANT NUTRITION
(2022)
Article
Environmental Sciences
Monica B. Olson, Melba M. Crawford, Tony J. Vyn
Summary: Using hyperspectral remote sensing to predict nitrogen conversion efficiency and nitrogen internal efficiency in maize hybrids showed promising results, with the ability to statistically differentiate hybrid performance based on these predictions, particularly for nitrogen internal efficiency. Lowering the spatial resolution had an impact on the hyperspectral index values, but did not noticeably affect hybrid differentiation.
Review
Environmental Sciences
David Renault, Manon C. M. Hess, Julie Braschi, Ross N. Cuthbert, Marta G. Sperandii, Manuele Bazzichetto, Olivier Chabrerie, Gabrielle Thiebaut, Elise Buisson, Frederic Grandjean, Anne-Kristel Bittebiere, Maud Mouchet, Francois Massol
Summary: This study investigates the effects of invasive species on native communities and recipient ecosystems using functional diversity indices, showing that functional diversity of the recipient community may strongly vary at the onset of the invasion process and stabilize at intermediate and high levels of invasion. However, there is still a lack of research on functional changes during the lag phase of an invasion.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Review
Food Science & Technology
Revathy Sahadevan, Satyam Singh, Anupama Binoy, Sushabhan Sadhukhan
Summary: This review comprehensively covers the development of novel techniques to improve the bioavailability of EGCG, including structural modifications, nano-carriers as efficient drug delivery systems, and synergistic studies with other bioactivities.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2022)
Article
Engineering, Aerospace
Ying Liu, Jiaxin Qian, Hui Yue
Summary: This study evaluated the performance of seven dryness indices based on different feature spaces in dryness monitoring, with TVDIc and TEDI showing better performance, while TSDI and TVDIt demonstrated higher stability and could serve as alternative indices. TFDI had mixed results in assessing dryness conditions, and TLDI was able to detect dryness when NDVI reached saturation.
ADVANCES IN SPACE RESEARCH
(2021)
Article
Environmental Sciences
Zhengdong Wang, Bingfang Wu, Miao Zhang, Hongwei Zeng, Leidong Yang, Fuyou Tian, Zonghan Ma, Hantian Wu
Summary: Biological soil crusts (BSCs) are important in drylands, but accurate data on their distribution is lacking. This study developed indices and a machine learning framework to map BSC distribution in the Mu Us Sandy Land and Gurbantunggut Desert in China, enhancing mapping accuracy and providing basic data for exploring the ecological effects of BSCs.
REMOTE SENSING OF ENVIRONMENT
(2022)
Article
Biodiversity Conservation
Jacquelyn Bacigalupi, David F. Staples, Melissa T. Treml, Derek L. Bahr
Summary: This study aimed to develop Fish Indices of Biological Integrity (FIBIs) and ecologically meaningful thresholds for a broader suite of Minnesota lakes. By sampling fish communities in 419 lakes and evaluating a suite of potential metrics, four FIBIs were successfully developed with Biological Condition Gradient (BCG) models and thresholds established for impairment and exceptional conditions. These FIBIs and thresholds are now being utilized for clean water planning, restoration, and protection efforts in Minnesota lakes.
ECOLOGICAL INDICATORS
(2021)