Computational drug development for membrane protein targets.

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learning structure-based design and the evaluation of big data. Recent protein structure predictions based on machine learning tools have delivered surprisingly reliable results for water-soluble and membrane proteins but have limitations for development of drugs that target membrane proteins. Structural transitions of membrane proteins have a central role during transmembrane signaling and are often influenced by therapeutic compounds.

Extraction, purification, structural characteristics and biological properties of the polysaccharides from Radix Saposhnikoviae: A review.

Ethnopharmacological Relevance: Radix Saposhnikoviae (R. Saposhnikoviae), commonly known as FangFeng, is a renowned medicinal herb in China extensively utilized in traditional Chinese medicine. It expels pathogenic wind from the body surface, alleviates pain by removing dampness, and relieves convulsion.

[Experimental study of cardioprotective effects of Cinnamomi Ramulus and Cinnamomi Cortex formula granules on myocardial ischemia/reperfusion injury in rats based on efficacy of "warming and coordinating heart Yang"].

This study aimed to parallelly investigate the cardioprotective activity of Cinnamomi Ramulus formula granules(CRFG) and Cinnamomi Cortex formula granules(CCFG) against acute myocardial ischemia/reperfusion injury(MI/RI) and the underlying mechanism based on the efficacy of "warming and coordinating the heart Yang". Ninety male SD rats were randomly divided into a sham group, a model group, CRFG low and high-dose(0.5 and 1.

Cardioprotective effect of cinnamaldehyde pretreatment on ischemia/ reperfusion injury via inhibiting NLRP3 inflammasome activation and gasdermin D mediated cardiomyocyte pyroptosis.

Cinnamaldehyde (CD) is one of the most important active compounds derived from Cinnamomum cassia and showed multiple biological activities. Accumulating evidence has shown that the nucleotide-binding oligomerization domain-like receptor family pyrin domain-containing 3 (NLRP3) inflammasome significantly contributes to sterile inflammatory response and gasdermin D (GSDMD)-mediated pyroptosis in myocardial ischemia/reperfusion injury (MI/RI). Whether CD has any influence on NLRP3 inflammasome activation and pyroptosis during myocardial I/R injury remains unknown.

Structural diversity and bioactivity of polysaccharides from medicinal mushroom Phellinus spp.: A review.

Phellinus spp., an important medicinal fungus mushroom extensively cultivated and consumed in East Asia for over 2000 years, is traditionally considered a precious food supplement and medicinal ingredient. Published studies showed that the polysaccharides are major bioactive macromolecules from Phellinus spp.

Isolation, structure and bioactivity of polysaccharides from Atractylodes macrocephala: A review.

Ethnopharmacological Relevance: Polysaccharides from Atractylodes macrocephala are important components isolated and extracted from the traditional Chinese medicine named Atractylodes macrocephala Koidz. Traditionally, A. macrocephala has been used to strengthen the spleen, benefit qi, dry dampness and promote water circulation, and prevent miscarriage.

Sophoridine Suppresses Herpes Simplex Virus Type 1 Infection by Blocking the Activation of Cellular PI3K/Akt and p38 MAPK Pathways.

Herpes simplex virus type 1 (HSV-1) is a ubiquitous and important human pathogen capable of causing significant clinical diseases ranging from skin damage to encephalitis, particularly in immunocompromised and neonatal hosts. Currently, widely used nucleoside analogs, including acyclovir and penciclovir, have some limitations in their use due to side effects and drug resistance. Herein, we report sophoridine's (SRI) dramatic inhibition of HSV-1 replication .

Function of the GABAergic System in Diabetic Encephalopathy.

Diabetes is a common metabolic disease characterized by loss of blood sugar control and a high rate of complications. γ-Aminobutyric acid (GABA) functions as the primary inhibitory neurotransmitter in the adult mammalian brain. The normal function of the GABAergic system is affected in diabetes.

The antitumour activity of C steroidal glycosides and their derivatives of Baishouwu: A review.

Ethnopharmacological Relevance: Baishouwu has been used in China for thousands of years since it was first discovered in the late Tang Dynasty and flourished in the Song and Ming Dynasties. The Chinese herbal medicines named Baishouwu include Cynanchum auriculatum Royle ex Wight., Cynanchum bungei Decne.

Traditional uses, phytochemical constituents and pharmacological properties of Osmanthus fragrans: A review.

Ethnopharmacological Relevance: Osmanthus fragrans Lour., is a medicinal plant distributed widely in some Asian countries including Japan and Korea and southwestern China. It has been used traditionally for the treatment of weakened vision, halitosis, panting, asthma, cough, toothache, stomachache, diarrhea, rheumatism, physique pain and hepatitis.

Fengreqing Oral Liquid Exerts Anti-Inflammatory Effects by Promoting Apoptosis and Inhibiting PI3K/AKT and NF-κB Signaling Pathways.

Fengreqing oral liquid (FOL), a Chinese patent drug frequently used in clinical practice in China, is effective in treating inflammatory diseases of the upper respiratory tract such as colds and flu. However, its anti-inflammatory effects and mechanisms remain to be elucidated. In this study, the anti-inflammatory effects of FOL and its mechanisms on PI3K/AKT and NF-κB signaling pathways in LPS-induced RAW264.

Cinnamic acid preserves against myocardial ischemia/reperfusion injury via suppression of NLRP3/Caspase-1/GSDMD signaling pathway.

Background: Cinnamic acid (CA) is an active organic acid compound extracted from Cinnamomi ramulus that has various biological activities. There is growing studies have shown that the nucleotide-binding oligomerization domain-like receptor family pyrin domain-containing 3 (NLRP3) inflammasome significantly contributes to sterile inflammatory response and pyroptosis in myocardial ischemia/reperfusion injury (MI/RI). However, whether CA has any influence on NLRP3 inflammasome and pyroptosis during MI/RI are not fully elucidated.

Xiaoyaosan ethyl acetate fraction alleviates depression-like behaviors in CUMS mice by promoting hippocampal neurogenesis via modulating the IGF-1Rβ/PI3K/Akt signaling pathway.

Ethnopharmacological Relevance: Xiaoyaosan (XYS), a representative and classic traditional Chinese medicine (TCM) prescription with function of dispersing stagnated liver and strengthening spleen, has been used for thousands of years to treat depression. XYS' anti-depression effect has been demonstrated both clinically and experimentally; however, the material basis for this effect has yet to be elucidated.

Aim Of The Study: This study aimed to evaluate the impact and underlying action mechanism of XYS' antidepressant active component (Xiaoyaosan ethyl acetate fraction, XYSEF) against chronic unpredictable mild stress (CUMS)-induced depression-like behavior in mice.

JFNE-A isolated from Jing-Fang n-butanol extract attenuates lipopolysaccharide-induced acute lung injury by inhibiting oxidative stress and the NF-κB signaling pathway via promotion of autophagy.

Background: Jing-Fang powder consists of Jingjie (Nepeta tenuifolia Benth, (Lamiaceae)). and Fangfeng (Saposhnikovia divaricata (Turcz.) Schischk, (Apiaceae)) Previous studies have revealed that the Jing-Fang powder n-butanol extract (JFNE) has anti-acute lung injury (ALI) and anti-inflammatory properties; however, the active ingredient and mechanism remain unknown.

[Mechanism of Jingfang Granules in relieving alcohol and protecting liver based on bioinformatics technology].

The present study explored the potential mechanism of Jingfang Granules in relieving alcohol and protecting liver by network pharmacology and molecular docking and verified the effects and related pathways by animal experiments. The active components of Jingfang Granules were retrieved from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP). Targets of drugs and diseases were obtained from PubChem, Swiss Target Prediction and CTD.

Elucidation of the electron transfer environment in the MMOR FAD-binding domain from 5.

By facilitating electron transfer to the hydroxylase diiron center, MMOR-a reductase-serves as an essential component of the catalytic cycle of soluble methane monooxygenase. Here, the X-ray structure analysis of the FAD-binding domain of MMOR identified crucial residues and its influence on the catalytic cycle.

Network pharmacology and in vitro study of Fengreqing oral liquid in the intervention of wind-heat pattern.

Objective: To investigate the underlying mechanism of the effect of Fengreqing oral liquid (, FOL) on wind-heat pattern (WHP).

Methods: In this study, we predicted the potential targets of FOL via the approach of network pharmacology and verified it by in vitro inflammation model. In the network pharmacology part, two strategies, namely the direct target search and the indirect one, were used to collect the target sets of FOL in WHP treatment.

Cardioprotective activity of ethyl acetate extract of Cinnamomi Ramulus against myocardial ischemia/reperfusion injury in rats via inhibiting NLRP3 inflammasome activation and pyroptosis.

Background: NLRP3 inflammasome activation and pyroptosis play an important role in myocardial ischemia/reperfusion injury (MI/RI). Cinnamomi ramulus (CR), is an important folk medicinal plant in China, which derived from the dried twig of Cinnamomum cassia (L.) Presl, has function of "warming and tonifying heart yang", and traditionally utilized to treat the cold, blood-cold amenorrhea, phlegm, edema, arthralgia, and palpitations as well as improve blood circulation.

[Anti-inflammatory effect and mechanism of ethanol extract from Saposhnikoviae Radix in LPS-induced inflammation mouse model].

This paper aimed to explore the anti-inflammatory effect of ethanol extract from Saposhnikoviae Radix in a lipopolysaccharide(LPS)-induced inflammation mouse model and its regulation of TLR4/NF-κB signaling pathway. The ethanol extract from Saposhnikoviae Radix was separated and purified on the macroporous adsorption resin and its main chemical components were identified by UPLC-QE/MS. The identification results showed that the top ten components of ethanol extract from Saposhnikoviae Radix were mainly chromones and coumarins.

Inhibition of herpes simplex virus 1 by cepharanthine via promoting cellular autophagy through up-regulation of STING/TBK1/P62 pathway.

Cepharanthine (CEP), a naturally occurring isoquinoline alkaloid extracted from the genus CEP of the Tetrandrine family, was reported to possess many biological activities such as anti-inflammatory, antitumor, antiviral, and immune-enhancing effects. Nevertheless, the underlying mechanisms of CEP against herpes simplex virus type 1 (HSV-1) are still elusive. In this study, we explored the anti-HSV effects and mechanisms of CEP in vitro.

Polysaccharides from Laminaria japonica: an insight into the current research on structural features and biological properties.

Laminaria japonica, one of the most widespread seafood consumed in China and many other nations, has been traditionally utilized as an effective therapeutically active substance for treating weight loss, phlegm elimination, and detumescence for more than 2000 years. Numerous studies have found that the polysaccharides play an indispensable role in the nutritional and medicinal value of L. japonica.

Anti-type I allergic effects of Jing-Fang powder extracts via PI3K/Akt pathway in vitro and in vivo.

Jing-Fang powder (Schizonepeta tenuifolia Briq. and Saposhnikovia divaricata (Turcz.) Schischk.

Xiaoyao Pills Attenuate Inflammation and Nerve Injury Induced by Lipopolysaccharide in Hippocampal Neurons In Vitro.

Lipopolysaccharides (LPS) are proinflammation mediators that can induce the inflammatory model of the hippocampal neuron, and neuroinflammation participates in the pathophysiology of depression. Xiaoyao Pill is a classical Chinese medicine formula that has been used for the treatment of mental disorders such as depression in China since the Song dynasty. We established a hippocampal neuronal cell inflammation model by LPS and investigate the intervention effect and mechanism of Xiaoyao Pills.

Insight into Structural Aspects of Histidine 284 of Arginine Kinase.

Arginine kinase (AK), a bioenergy-related enzyme, is distributed widely in invertebrates. The role of highly conserved histidines in AKs is still unascertained. In this study, the highly conserved histidine 284 (H284) in AK of (AK) was replaced with alanine to elucidate the role of H284.