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Background. COVID-19 caused by SARS-CoV-2 infection has been spreading through many countries since the end of 2019. The 4th edition of the national guidelines for the management of COVID-19 provides an herbal formula with 9 herbs for its management. Aim of Study. We aimed to predict the mechanism of binding of SARS-CoV-2 and SARS-CoV spike glycoproteins with angiotensin-converting enzyme 2 (ACE2) to provide a molecular-level explanation of the higher pathogenicity of SARS-CoV-2 and to identify protein sites which may be targeted by therapeutic agents to disrupt virus-host interactions. Subsequently, we aimed to investigate the formula for the initial-stage management to identify a therapeutic agent with the most likely potential to become pharmaceutical candidate for the management of this disease. Materials and Methods. GenBank and SWISS-MODEL were applied for model creation. ClusPro was used for protein-protein docking. PDBePISA was applied for identification of possible binding sites. TCMSP was employed for identification of the chemical compounds. AutoDock Vina together with PyRx was used for the prediction and evaluation of binding pose and affinity to ACE2. SwissADME and PreADME were applied to screening and prediction of the pharmacokinetic properties of the identified chemical compounds. PyMOL was used to visualise the structural models of SARS-CoV-2 and SARS-CoV spike glycoproteins complexed to ACE2 and to examine their interactions. Results. SARS-CoV-2 had two chains (labelled chains B and C) which were predicted to bind with ACE2. In comparison, the SARS-CoV had only one chain (labelled chain C) predicted to bind with ACE2. The spike glycoproteins of both viruses were predicted to bind with ACE2 via position 487. Molecular docking screening and pharmacokinetic property prediction of the herbal compounds indicated that atractylenolide III (−9.1 kcal/mol) from Atractylodes lancea (Thunb.) Dc. (Cangzhu) may be a candidate therapeutic agent for initial-stage management. Conclusions. Atractylenolide III is predicted to have a strong binding affinity with ACE2 and eligible pharmacokinetic properties, anti-inflammatory effects and antiviral effects in in vitro study, and high distribution on the lungs in in vivo study. [ABSTRACT FROM AUTHOR]

A classic herbal formula Guizhi Fuling Wan (GFW) has been used for managing menopausal hot flushes (MHFs), but the evidence across different study types has not been systematically summarized. This project investigated the clinical effects, phytochemistry, pharmacodynamics, and potential mechanisms of actions of GFW on the causative target proteins potentially driving MHFs. Twenty English and Chinese databases were searched for relevant clinical and experimental studies. A total of 12,988 studies were identified, of which 46 were included. Seven clinical studies demonstrated GFW had no statistically significant changes in the frequency and severity of MHFs; however, it could improve peripheral blood flow in the fingertips, jaw, and toes. Thirty-five studies on phytochemistry identified 169 chemical compounds of GFW. Four experimental studies revealed GFW's therapeutic effects (e.g., normalize calcitonin gene-related peptide (CGRP) level) and potential target protein/cytokine (estrogen receptor beta (ESR2) with genetic variation, CGRP receptor, and interleukin-8) on MHFs. Therapeutic effects across different study types were inconsistent, possibly due to the dose difference and genotype variety of ESR2 in the human population. Further clinical and experimental studies, as well as biochemical investigation on the mechanisms of actions of GFW, are recommended. [ABSTRACT FROM AUTHOR]

Fritillariae Thunbergii Bulbus (FTB) has been widely used as an antitussive herb for thousands of years in China. However, FTB's traditional uses, chemical compounds and pharmacological activities have not been systematically reviewed. This study aimed to review its traditional uses, phytochemistry, pharmacodynamics, pharmacokinetics and toxicity. We searched the Encyclopedia of Traditional Chinese Medicine to explore the historical records which indicate that it acts to clear heat, resolve phlegm, relieve cough, remove toxicity and disperse abscesses and nodules. We searched 11 databases to identify potential phytochemical or pharmacological studies. Characteristics of its chemical constituents, pharmacological effects, pharmacokinetic and toxicity were descriptively summarized. A total of 9706 studies were identified and 83 of them were included. As a result, 134 chemical constituents were identified, including 26 alkaloids, 29 compounds found in essential oils, 13 diterpenoids, two carbohydrates, two sterols, 18 amino acids, six nucleosides, four nucleobases, four fatty acids, three lignans, and 27 elements. Thirteen pharmacological effects of FTB were identified, including anti-cancer, tracheobronchial relaxation, antitussive, expectorant, anti-muscarinic, anti-inflammation, anti-thyroid, regulation of blood rheology, antiulcer, anti-diarrhea, pain suppression, antioxidation and neuroprotection. These pharmacological activities may be mainly attributed to the alkaloids in FTB. Further phytochemical, pharmacological and network pharmacological studies are recommended. [ABSTRACT FROM AUTHOR]

The acute and long-term benefits of exercise on cardiovascular health are well established, yet the optimal mode of exercise training that improves arterial stiffness in women with high blood pressure remains unclear. The aim of this systematic review and meta-analysis was to assess the influence of aerobic and resistance training on arterial stiffness in women with high blood pressure. After an extensive search of four online databases, six randomized controlled trials met the inclusion criteria and were included in meta-analyses. Data were extracted from six studies examining the influence of exercise on arterial stiffness assessed by pulse wave velocity (PWV) and were expressed as standardized mean difference (SMD). Whereas aerobic exercise significantly reduced arterial PWV in women with high blood pressure after long-term training [SMD -1.87, 95% confidence interval (CI) -2.34 to -1.40], resistance training had a more modest effect that was borderline statistically significant (SMD -0.31, 95% CI -0.65 to 0.03). These findings suggest regular long-term aerobic exercise training (i.e. 12-20 week interventions) reduces arterial stiffness in women with high blood pressure. Although not statistically significant, the modest number of included trials and lack of publication bias encourages further assessments on the efficacy of resistance exercise for improving arterial stiffness in women with high blood pressure. Given the unique benefits of aerobic and resistance training, particularly for postmenopausal women (e.g. bone health and muscular strength), both modes of training should be encouraged for women with high blood pressure to enhance arterial function and support favorable cardiovascular outcomes., (Copyright © 2023 Wolters Kluwer Health, Inc. All rights reserved.)

Background: COVID-19 caused by SARS-CoV-2 infection has been spreading through many countries since the end of 2019. The 4 th edition of the national guidelines for the management of COVID-19 provides an herbal formula with 9 herbs for its management. Aim of Study . We aimed to predict the mechanism of binding of SARS-CoV-2 and SARS-CoV spike glycoproteins with angiotensin-converting enzyme 2 (ACE2) to provide a molecular-level explanation of the higher pathogenicity of SARS-CoV-2 and to identify protein sites which may be targeted by therapeutic agents to disrupt virus-host interactions. Subsequently, we aimed to investigate the formula for the initial-stage management to identify a therapeutic agent with the most likely potential to become pharmaceutical candidate for the management of this disease., Materials and Methods: GenBank and SWISS-MODEL were applied for model creation. ClusPro was used for protein-protein docking. PDBePISA was applied for identification of possible binding sites. TCMSP was employed for identification of the chemical compounds. AutoDock Vina together with PyRx was used for the prediction and evaluation of binding pose and affinity to ACE2. SwissADME and PreADME were applied to screening and prediction of the pharmacokinetic properties of the identified chemical compounds. PyMOL was used to visualise the structural models of SARS-CoV-2 and SARS-CoV spike glycoproteins complexed to ACE2 and to examine their interactions., Results: SARS-CoV-2 had two chains (labelled chains B and C) which were predicted to bind with ACE2. In comparison, the SARS-CoV had only one chain (labelled chain C) predicted to bind with ACE2. The spike glycoproteins of both viruses were predicted to bind with ACE2 via position 487. Molecular docking screening and pharmacokinetic property prediction of the herbal compounds indicated that atractylenolide III (-9.1 kcal/mol) from Atractylodes lancea (Thunb.) Dc. (Cangzhu) may be a candidate therapeutic agent for initial-stage management., Conclusions: Atractylenolide III is predicted to have a strong binding affinity with ACE2 and eligible pharmacokinetic properties, anti-inflammatory effects and antiviral effects in in vitro study, and high distribution on the lungs in in vivo study., Competing Interests: The authors declare that they have no conflicts of interest., (Copyright © 2020 Yue Sun et al.)