Big data-driven water research towards metaverse

Although big data is publicly available on water quality parameters,virtual simulation has not yet been adequately adapted in environmental chemistry research.Digital twin is different from conventional geospatial modeling approaches and is particularly useful when systematic laboratory/field experiment is not realistic(e.g.,climate impact and water-related environmental catastrophe)or difficult to design and monitor in a real time(e.g.,pollutant and nutrient cycles in estuaries,soils,and sediments).Data-driven water research could realize early warning and disaster readiness simulations for diverse environmental scenarios,including drinking water contamination.

Expanding the Boundaries of the Chemical Space of DNA Methyltransferase 1 Modulators

DNA methyltransferase 1 (DNMT1), one of the main epigenetic targets, is involved in the duplication of the DNA methylation pattern during replication, and it is essential for proper mammalian development. Small molecule DNMT1 modulators are attractive for biochemical epigenetic studies and have the potential to become drugs. So far, more than five hundred small molecules have been reported as DNMT1 inhibitors. However, only a limited number of DNMT1 activators have been disclosed because, at least in part, DNMT1 activators are typically regarded as negative data in virtual screening campaigns or optimization projects. This manuscript aims to report the chemical structures and biological activity of small molecules that increase the enzymatic activity of DNMT1. Results of the biochemical experimental assays are discussed. It was found that small molecule activators have a large variety of chemical scaffolds but share pharmacophore features. Visual analysis of the chemical space and multiverse based on molecular fingertips supported that activators are structurally diverse. This is the first report of eight small molecules that increase the enzymatic activity of DNMT1 by more than 400% in an enzymatic-based assay. The outcome warrants further investigation of the epigenetic activity of the compounds in a counter-screen assay, e.g., cell-based and in vivo context.

Announcing a Special Issue on Chemoinformatics and Chemometrics in Science in China Series B: Chemistry

Scheduled for vol. 51 issue 8, August 2008 Chemoinformatics and chemometrics are the use of informatics methodology to investigate chemical problems, existing at the interface between chemistry, biology, material science and computer science. Through their devel-opment during

The Search for Putative Hits in Combating Leishmaniasis:The Contributions of Natural Products Over the Last Decade

Despite advancements in the areas of omics and chemoinformatics,potent novel biotherapeutic molecules with new modes of actions are needed for leishmaniasis.The socioeconomic burden of leishmaniasis remains alarming in endemic regions.Currently,reports from existing endemic areas such as Nepal,Iran,Brazil,India,Sudan and Afghanistan,as well as newly affected countries such as Peru,Bolivia and Somalia indicate concerns of chemoresistance to the classical antimonial treatment.As a result,effective antileishmanial agents which are safe and affordable are urgently needed.Natural products from both flora and fauna have contributed immensely to chemotherapeutics and serve as vital sources of new chemical agents.This review focuses on a systematic cross-sectional view of all characterized anti-leishmanial compounds from natural sources over the last decade.Furthermore,IC_(50)/EC_(50),cytotoxicity and suggested mechanisms of action of some of these natural products are provided.The natural product classification includes alkaloids,terpenes,terpenoids,and phenolics.The plethora of reported mechanisms involve calcium channel inhibition,immunomodulation and apoptosis.Making avail-able enriched data pertaining to bioactivity and mechanisms of natural products complement current efforts geared towards unraveling potent leishmanicides of therapeutic relevance.

Fast Determination of Phenanthrene in Soil by Gas Chroma- tography-Mass Spectrometry Using Chemometric Resolution and Standard Addition Method

A method for fast determination of the component in complex samples by using gas chromatography-mass spectrometry （GC-MS） was developed and used for quantitative analysis of phenanthrene in soils. In the method, window independent component analysis （WICA） was used for resolving the mass spectrum and non-negative im- mune algorithm （NNIA） was employed for obtaining the chromatographic profile. Therefore, spectral and chroma- tographic information of a specific component can be obtained from the measured GC-MS data of overlapping and high background. Six soil samples collected from different places were analyzed. The tedious pretreatments in pre- paring the samples and the elution in the separation were simplified for speeding up the analysis. Due to the com- plexity of the matrix, standard addition method was adopted for the final quantification. The applicability of the method was validated with a spiked sample and the results of the six samples are reasonable.

Impact of Genomics and in Silico Related Technologies in the Drug Discovery Process

In order to evaluate to what extent will genomics and in silico related technologies improve overall drug discovery process, we analyzed three studies comparing cost, time and attrition rate at each step of the drug discovery process, between standard pharmaceutical and genomics based approaches.