Publications by authors named "Mengliang Wen"

Schistosomiasis is a tropical disease that poses a significant risk to hundreds of millions of people, yet often goes unnoticed. While praziquantel, a widely used anti-schistosome drug, has a low cost and a high cure rate, it has several drawbacks. These include ineffectiveness against schistosome larvae, reduced efficacy in young children, and emerging drug resistance.

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Background: Accurately identifying drug-target affinity (DTA) plays a pivotal role in drug screening, design, and repurposing in pharmaceutical industry. It not only reduces the time, labor, and economic costs associated with biological experiments but also expedites drug development process. However, achieving the desired level of computational accuracy for DTA identification methods remains a significant challenge.

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Identifying the catalytic regioselectivity of enzymes remains a challenge. Compared to experimental trial-and-error approaches, computational methods like molecular dynamics simulations provide valuable insights into enzyme characteristics. However, the massive data generated by these simulations hinder the extraction of knowledge about enzyme catalytic mechanisms without adequate modeling techniques.

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Most proteins exert their functions by interacting with other proteins, making the identification of protein-protein interactions (PPI) crucial for understanding biological activities, pathological mechanisms, and clinical therapies. Developing effective and reliable computational methods for predicting PPI can significantly reduce the time-consuming and labor-intensive associated traditional biological experiments. However, accurately identifying the specific categories of protein-protein interactions and improving the prediction accuracy of the computational methods remain dual challenges.

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Background: Accurately identifying drug-target interaction (DTI), affinity (DTA), and binding sites (DTS) is crucial for drug screening, repositioning, and design, as well as for understanding the functions of target. Although there are a few online platforms based on deep learning for drug-target interaction, affinity, and binding sites identification, there is currently no integrated online platforms for all three aspects.

Results: Our solution, the novel integrated online platform Drug-Online, has been developed to facilitate drug screening, target identification, and understanding the functions of target in a progressive manner of "interaction-affinity-binding sites".

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Accurate calculation of drug-target affinity (DTA) is crucial for various applications in the pharmaceutical industry, including drug screening, design, and repurposing. However, traditional machine learning methods for calculating DTA often lack accuracy, posing a significant challenge in accurately predicting DTA. Fortunately, deep learning has emerged as a promising approach in computational biology, leading to the development of various deep learning-based methods for DTA prediction.

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Plant-derived diterpene synthases (PdiTPSs) play a critical role in the formation of structurally and functionally diverse diterpenoids. However, the specificity or functional-related features of PdiTPSs are not well understood. For a more profound insight, we collected, constructed, and curated 199 functionally characterized PdiTPSs and their corresponding 3D structures.

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Nervonic acid (NA) is a very-long-chain monounsaturated fatty acid with great application values. It plays a vital role in the development of brain nervous system and the treatment of neurological diseases, so it has attracted much attention from all walks of life. Although NA has a wide range of sources, its current acquisition methods are still mainly relied on chemical synthesis and plant extraction, which are challenging to meet the market and green industry demands, limiting its development and application.

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The prediction of the drug-target affinity (DTA) plays an important role in evaluating molecular druggability. Although deep learning-based models for DTA prediction have been extensively attempted, there are rare reports on multimodal models that leverage various fusion strategies to exploit heterogeneous information from multiple different modalities of drugs and targets. In this study, we proposed a multimodal deep model named MMDTA, which integrated the heterogeneous information from various modalities of drugs and targets using a hybrid fusion strategy to enhance DTA prediction.

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A new carotenoid cleavage dioxygenase NtCCD10 from tobacco was characterized. There is some difference between NtCCD10 and CCD1 in structure. NtCCD10 can cleave the C5-C6 (C5'-C6') and C9-C10 (C9'-C10') double bonds of carotenoids and has high catalytic activity.

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Biosynthesis of -ionone by microbial cell factories has become a promising way to obtain natural -ionone. The catalytic activity of carotenoid cleavage dioxygenase 1 (CCD1) in cleavage of -carotene to -ionone severely limits its biosynthesis. In this study, NtCCD1-3 from with high ability to cleave -carotene was screened.

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Oleanane-type ginsenosides are highly biologically active substances in , a popular Chinese dietary plant. Lack of key enzymes for glycosylation reactions has hindered synthesis of these bioactive molecules. We mined candidate glycosyltransferases (GTs) of the ginseng database by combining key metabolites and transcriptome coexpression analyses and verified their function using enzymatic assays.

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A Gram stain-positive, rod-shaped, and subterminal endospore-forming bacterium, designated strain YIM B01967, was isolated from a forest soil sample collected in Ailaoshan National Nature Reserve, Yuxi City, Xinpin county, Yunnan province, China. Strain YIM B01967 showed the highest 16S rRNA gene sequence similarity with Viridibacillus arvi (99.1%) and Viridibacillus arenosi (98.

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Santalenes and santalols from Santalum album are the main components of the valuable spice sandalwood essential oil, which also has excellent pharmacological activities such as antibacterial, anti-inflammatory, and antitumor. Firstly, we constructed biosynthesis pathways of santalenes by synthetic biology strategy. The assembled biosynthetic cassettes were integrated into the multiple copy loci of δ gene in S.

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Article Synopsis
  • Laggera pterodonta, or 'Choulingdan,' is a traditional Chinese herbal medicine known for its stimulating aroma and is rich in essential oils containing monoterpenes and sesquiterpenes.
  • A newly identified terpene synthase gene, LpNES1, plays a crucial role in synthesizing compounds like (E)-nerolidol and β-farnesene when activated by methyl jasmonate.
  • The study reveals that LpNES1 is primarily expressed in floral buds and indicates its importance for bioactive compound biosynthesis in microbes, providing insights into sesquiterpene production in L. pterodonta.
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A novel Gram-stain positive, oval-shaped, and non-flagellated bacterium, designated YIM S02566, was isolated from alpine soil in Shadui Towns, Ganzi County, Ganzi Tibetan Autonomous Prefecture, Sichuan Province, PR China. Growth occurred at 23-35 °C (optimum, 30 °C) in the presence of 0.5-4% (w/v) NaCl (optimum, 1%) and at pH 7.

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Forskolin is a complex labdane plant diterpenoid, which has been used in the treatment of a variety of diseases based on its activity as an activator of adenosine monophosphate(cAMP) cyclase. Natural forskolin exists only in the cork layer of the root of Coleus forskohlii. Due to the complexity of the extraction and chemical synthesis processes, the yield and purity of forskolin cannot meet commercial requirements.

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Moutai Jiuqu is a famous aromatic raw material of Maotai flavor liquor in China. It is brewed at high temperature and contains many kinds of bacteria, molds, and yeasts. There are many useful glycoside hydrolases in these microfloras, from which efficient glycoside hydrolases can be screened for biotransformation of natural saponins.

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Diosgenin is a spiroketal steroidal natural product extracted from plants and used as the single most important precursor for the world steroid hormone industry. The sporadic occurrences of diosgenin in distantly related plants imply possible independent biosynthetic origins. The characteristic 5,6-spiroketal moiety in diosgenin is reminiscent of the spiroketal moiety present in anthelmintic avermectins isolated from actinomycete bacteria.

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Santalene and santalol are the main components of valuable perfume sandalwood essential oil, and have good antibacterial, anti-oxidation and anti-tumor activities. Commercial sandalwood essential oil is mainly extracted from sandalwood tree that grows slowly and is difficult to cultivate. In addition, the extraction recovery of sandalwood essential oil from sandalwood tree is too low to meet the market demand.

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A new pregnane steroid, named aspergillon A (), together with two known compounds, (22,24)-ergosta-5,7,22-trien-3-ol () and (22, 24)-ergosta-4,6,8(14),22-tetraen-3-one () were isolated from cultures of the tin mine tailings-associated fungus . The new structure and absolute configuration were determined with the help of extensive spectroscopic analyses and quantum chemical calculations of the electronic circular dichroism (ECD) spectra.

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A new cyclohexenone, named phomaligol D (1), together with two known compounds, kojic acid (2) and phomaligol A (3) were isolated from the tin mine tailings-derived fungus Aspergillus flavus YIM DT 10012. Their structures were elucidated by detailed analysis of spectroscopic data.

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A new phenylspirodrimane dimer, named stachartarin A (1), was isolated from cultures of the tin mine tailings-associated fungus Stachybotrys chartarum. Its structures were elucidated by means of spectroscopic methods. At the same time, the compound was tested for its cytotoxicity against HL-60, SMMC-7721, A-549, MCF-7, and SW480 cells.

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Stachartone A (1), a novel phenylspirodrimane dimer, was isolated from cultures of the tin mine tailings-associated fungus Stachybotrys chartarum. Its structure was elucidated by means of spectroscopic methods. At the same time, compound (1) was tested for its cytotoxicity against five human cancer cell lines.

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