Discovery of Potential Inhibitors of Aldosterone Synthase from Chinese Herbs Using Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Studies.

Abstract:

:Aldosterone synthase (CYP11B2) is a key enzyme for the biosynthesis of aldosterone, which plays a significant role for the regulation of blood pressure. Excess aldosterone can cause the dysregulation of the renin-angiotensin-aldosterone system (RAAS) and lead to hypertension. Therefore, research and development of CYP11B2 inhibitor are regarded as a novel approach for the treatment of hypertension. In this study, the pharmacophore models of CYP11B2 inhibitors were generated and the optimal model was used to identify potential CYP11B2 inhibitors from the Traditional Chinese Medicine Database (TCMD, Version 2009). The hits were further refined by molecular docking and the interactions between compounds and CYP11B2 were analyzed. Compounds with high Fitvalue, high docking score, and expected interactions with key residues were selected as potential CYP11B2 inhibitors. Two most promising compounds, ethyl caffeate and labiatenic acid, with high Fitvalue and docking score were reserved for molecular dynamics (MD) study. All of them have stability of ligand binding which suggested that they might perform the inhibitory effect on CYP11B2. This study provided candidates for novel drug-like CYP11B2 inhibitors by molecular simulation methods for the hypertension treatment.

journal_name

Biomed Res Int

authors

Luo G,Lu F,Qiao L,Chen X,Li G,Zhang Y

doi

10.1155/2016/4182595

subject

Has Abstract

pub_date

2016-01-01 00:00:00

pages

4182595

eissn

2314-6133

issn

2314-6141

journal_volume

2016

pub_type

杂志文章
  • Posttransplant Anemia as a Prognostic Factor of Mortality in Kidney-Transplant Recipients.

    abstract::Background. Findings on the association between posttransplant anemia (PTA) and mortality in posttransplant patients are scarce. This study explored whether PTA shortly after kidney transplantation (KT) predicts mortality at up to 10 years' follow-up, stratified for chronic kidney disease (CKD) stages. Methods. PTA wa...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2017/6987240

    authors: Majernikova M,Rosenberger J,Prihodova L,Jarcuskova M,Roland R,Groothoff JW,van Dijk JP

    更新日期:2017-01-01 00:00:00

  • The Influence of Recognition and Social Support on European Health Professionals' Occupational Stress: A Demands-Control-Social Support-Recognition Bayesian Network Model.

    abstract::Healthcare professionals undergo high levels of occupational stress as a result of their working conditions. Thus, the aim of this study is to develop a model that focuses on healthcare professionals so as to analyze the influence that job demands, control, social support, and recognition have on the likelihood that a...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2017/4673047

    authors: García-Herrero S,Lopez-Garcia JR,Herrera S,Fontaneda I,Báscones SM,Mariscal MA

    更新日期:2017-01-01 00:00:00

  • Fracture Strength and Stress Distribution in Premolars Restored with Cast Post-and-Cores or Glass-Fiber Posts Considering the Influence of Ferule.

    abstract:Objectives:The aim of this study was to evaluate the influence of ferule and the post type on the fracture strength and stress distribution in premolars. Materials and Methods:Forty human mandibular premolars were decoronated, allocated in four groups, and restored as follows: CPC-NF: cast post-and-core and absence of...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2019/2196519

    authors: Bacchi A,Caldas RA,Schmidt D,Detoni M,Matheus Albino Souza,Cecchin D,Farina AP

    更新日期:2019-01-03 00:00:00

  • Dynamic actin gene family evolution in primates.

    abstract::Actin is one of the most highly conserved proteins and plays crucial roles in many vital cellular functions. In most eukaryotes, it is encoded by a multigene family. Although the actin gene family has been studied a lot, few investigators focus on the comparison of actin gene family in relative species. Here, the purp...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2013/630803

    authors: Zhu L,Zhang Y,Hu Y,Wen T,Wang Q

    更新日期:2013-01-01 00:00:00

  • In Vitro Biocompatibility Evaluation of Nine Dermal Fillers on L929 Cell Line.

    abstract:Objective:Biomaterial research for soft tissue augmentation is an increasing topic in aesthetic medicine. Hyaluronic acid (HA) fillers are widely used for their low invasiveness and easy application to correct aesthetic defects or traumatic injuries. Some complications as acute or chronic inflammation can occur in pati...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2020/8676343

    authors: Cannella V,Altomare R,Leonardi V,Russotto L,Di Bella S,Mira F,Guercio A

    更新日期:2020-05-21 00:00:00

  • Effect of modulated alternating and direct current iontophoresis on transdermal delivery of lidocaine hydrochloride.

    abstract::The objective of this study was to investigate the iontophoretic delivery of lidocaine hydrochloride through porcine skin and to compare the effects of modulated alternating and direct current iontophoresis. Continuous and modulated iontophoresis was applied for one hour and two hours (0-1 h and 4-5th h) using a 1% w/...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2014/537941

    authors: Bhatia G,Banga AK

    更新日期:2014-01-01 00:00:00

  • Role of the adjacent stroma cells in prostate cancer development and progression: synergy between TGF-β and IGF signaling.

    abstract::This review postulates the role of transforming growth factor-beta (TGF-β) and insulin-like growth factor (IGF-I/IGF-II) signaling in stromal cells during prostate carcinogenesis and progression. It is known that stromal cells have a reciprocal relationship to the adjacent epithelial cells in the maintenance of struct...

    journal_title:BioMed research international

    pub_type: 杂志文章,评审

    doi:10.1155/2014/502093

    authors: Lee C,Jia Z,Rahmatpanah F,Zhang Q,Zi X,McClelland M,Mercola D

    更新日期:2014-01-01 00:00:00

  • Candidate SNP Markers of Chronopathologies Are Predicted by a Significant Change in the Affinity of TATA-Binding Protein for Human Gene Promoters.

    abstract::Variations in human genome (e.g., single nucleotide polymorphisms, SNPs) may be associated with hereditary diseases, their complications, comorbidities, and drug responses. Using Web service SNP_TATA_Comparator presented in our previous paper, here we analyzed immediate surroundings of known SNP markers of diseases an...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2016/8642703

    authors: Ponomarenko P,Rasskazov D,Suslov V,Sharypova E,Savinkova L,Podkolodnaya O,Podkolodny NL,Tverdokhleb NN,Chadaeva I,Ponomarenko M,Kolchanov N

    更新日期:2016-01-01 00:00:00

  • Effects of Bee Venom Injections at Acupoints on Neurologic Dysfunction Induced by Thoracolumbar Intervertebral Disc Disorders in Canines: A Randomized, Controlled Prospective Study.

    abstract::Intervertebral disk disease (IVDD) is a major spine disorder in canines that causes neurological dysfunction, particularly in the thoracolumbar area. Analgesic and anti-inflammatory drugs are typically used to reduce nociceptive signals to decrease canine suffering. Bee venom (BV) has been reported to exert anti-infla...

    journal_title:BioMed research international

    pub_type: 杂志文章,随机对照试验

    doi:10.1155/2015/363801

    authors: Tsai LC,Lin YW,Hsieh CL

    更新日期:2015-01-01 00:00:00

  • Gene Variant in the NF-κB Pathway Inhibitor NFKBIA Distinguishes Patients with Psoriatic Arthritis within the Spectrum of Psoriatic Disease.

    abstract:Background and Aims:The NF-κB pathway has been implicated in the genetic aetiology of psoriatic disease. However, since most patients with arthritis have psoriasis, discerning the genetic contributions to both aspects of psoriatic disease is not easy. Our aim was to study the association of common polymorphisms in gene...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2019/1030256

    authors: Coto-Segura P,Coto E,González-Lara L,Alonso B,Gómez J,Cuesta-Llavona E,Queiro R

    更新日期:2019-11-11 00:00:00

  • A game system for cognitive rehabilitation.

    abstract::Brain injury such as traumatic brain injury (TBI) and stroke is the major cause of long-term disabilities in many countries. The increasing rate of brain damaged victims and the heterogeneity of impairments decrease rehabilitation effectiveness and competence resulting in higher cost of rehabilitation treatment. On th...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/493562

    authors: Shapi'i A,Mat Zin NA,Elaklouk AM

    更新日期:2015-01-01 00:00:00

  • Sliding and lower limb mechanics during sit-stand-sit transitions with a standing wheelchair.

    abstract:PURPOSE:This study aimed to investigate the shear displacement between the body and backrest/seat, range of motion (ROM), and force acting on the lower limb joints during sit-stand-sit transitions by operating an electric-powered standing wheelchair. METHODS AND MATERIALS:The amounts of sliding along the backrest and ...

    journal_title:BioMed research international

    pub_type: 临床试验,杂志文章

    doi:10.1155/2014/236486

    authors: Yang YS,Chen MD,Fang WC,Chang JJ,Kuo CC

    更新日期:2014-01-01 00:00:00

  • Postsurgical pathologies associated with intradural electrical stimulation in the central nervous system: design implications for a new clinical device.

    abstract::Spinal cord stimulation has been utilized for decades in the treatment of numerous conditions such as failed back surgery and phantom limb syndromes, arachnoiditis, cancer pain, and others. The placement of the stimulating electrode array was originally subdural but, to minimize surgical complexity and reduce the risk...

    journal_title:BioMed research international

    pub_type: 杂志文章,评审

    doi:10.1155/2014/989175

    authors: Gibson-Corley KN,Flouty O,Oya H,Gillies GT,Howard MA

    更新日期:2014-01-01 00:00:00

  • In Vitro Comparison of Fluoride, Magnesium, and Calcium Phosphate Materials on Prevention of White Spot Lesions around Orthodontic Brackets.

    abstract::One common negative side effect of orthodontic treatment with fixed appliances is the development of white spot lesions (WSLs) around brackets. This study is aimed at comparing the efficacy of various oral hygiene practices in preventing enamel demineralization around orthodontic brackets under similar in vitro condit...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2020/1989817

    authors: Lale S,Solak H,Hınçal E,Vahdettin L

    更新日期:2020-03-30 00:00:00

  • Vaccine adverse events reported during the first ten years (1998-2008) after introduction in the state of Rondonia, Brazil.

    abstract::Despite good safety records, vaccines given to young children can cause adverse events. We investigated the reported adverse events following immunization (AEFI) of vaccines given to children of less than seven years of age during the first ten years (1998 to 2008) in the state of Rondonia, Brazil. We worked with the ...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2013/853083

    authors: Cunha MP,Dórea JG,Marques RC,Leão RS

    更新日期:2013-01-01 00:00:00

  • Insight into HIV of IFN-induced myxovirus resistance 2 (MX2) expressed by traditional Chinese medicine.

    abstract::Recently, an important topic of the acquired immunodeficiency syndrome (AIDS) had been published in 2013. In this report, the expression of the IFN-induced myxovirus resistance 2 (MX2) had been defined the function to kill the human immunodeficiency virus (HIV). The screening from the Traditional Chinese Medicine (TCM...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2014/871576

    authors: Hung TC,Lee WY,Chen KB,Chan YC,Chen CY

    更新日期:2014-01-01 00:00:00

  • Association of Aortic Diameters with Coronary Artery Disease Severity and Albumin Excretion.

    abstract:INTRODUCTION:Aortic diameters, aortic distensibility, microalbuminuria, coronary artery disease which are all together related to vascular aging are investigated in this paper. METHODS:Eighty consecutive nondiabetic patients undergoing elective coronary angiography were enrolled into the study. Systolic and diastolic ...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/857628

    authors: Özdemir B,Emül A,Özdemir L,Sağ S,Biçer M,Aydınlar A

    更新日期:2015-01-01 00:00:00

  • The macrophage galactose-type lectin-1 (MGL1) recognizes Taenia crassiceps antigens, triggers intracellular signaling, and is critical for resistance to this infection.

    abstract::C-type lectins are multifunctional sugar-binding molecules expressed on dendritic cells (DCs) and macrophages that internalize antigens for processing and presentation. Macrophage galactose-type lectin 1 (MGL1) recognizes glycoconjugates expressing Lewis X structures which contain galactose residues, and it is selecti...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/615865

    authors: Montero-Barrera D,Valderrama-Carvajal H,Terrazas CA,Rojas-Hernández S,Ledesma-Soto Y,Vera-Arias L,Carrasco-Yépez M,Gómez-García L,Martínez-Saucedo D,Becerra-Díaz M,Terrazas LI

    更新日期:2015-01-01 00:00:00

  • Different Plaque Composition and Progression in Patients with Stable and Unstable Coronary Syndromes Evaluated by Cardiac CT.

    abstract:OBJECTIVE:To compare the quantity, subtype, and progression of atherosclerosis by cardiac computed tomography (CT) and intravascular ultrasound (IVUS) in patients with stable (SAP) and unstable angina pectoris or non-ST-elevation myocardial infarction (UAP/n-STEMI). METHODS:Forty patients with SAP and 20 with UAP/n-ST...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/401357

    authors: Dalager MG,Bøttcher M,Thygesen J,Andersen G,Bøtker HE

    更新日期:2015-01-01 00:00:00

  • The Alcohol Extract of Coreopsis tinctoria Nutt Ameliorates Diabetes and Diabetic Nephropathy in db/db Mice through miR-192/miR-200b and PTEN/AKT and ZEB2/ECM Pathways.

    abstract::The study aims to investigate the effects of the alcohol extract of Coreopsis tinctoria Nutt (AC) on diabetic nephropathy (DN) mice. A total of 30 db/db (DN) mice were divided into 3 groups, which were treated with AC (300 mg/kg/day), metformin (180 mg/kg/day), or saline by gavage for 10 weeks. Ten db/m mice treated w...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2019/5280514

    authors: Yu S,Zhao H,Yang W,Amat R,Peng J,Li Y,Deng K,Mao X,Jiao Y

    更新日期:2019-03-28 00:00:00

  • Clinical evaluation of CyberKnife in the treatment of vestibular schwannomas.

    abstract:OBJECTIVE:This study assessed the posttreatment tumor control and auditory function of vestibular schwannoma (VS) patients after CyberKnife (CK) and analyzed the possible prognostic factors of hearing loss. METHODS:We retrospectively studied 117 VS patients, with Gardner-Robertson (GR) classification grades I to IV, w...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2013/297093

    authors: Tsai JT,Lin JW,Lin CM,Chen YH,Ma HI,Jen YM,Chen YH,Ju DT

    更新日期:2013-01-01 00:00:00

  • Is Lipoprotein-Associated Phospholipase A2 a Link between Inflammation and Subclinical Atherosclerosis in Rheumatoid Arthritis?

    abstract:OBJECTIVE:Lipoprotein-associated phospholipase A2 (Lp-PLA2), a marker of vascular inflammation, is associated with cardiovascular disease. This prospective study of an inception cohort aimed to investigate whether the level of Lp-PLA2 is associated with subclinical atherosclerosis in patients with rheumatoid arthritis ...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/673018

    authors: Södergren A,Karp K,Bengtsson C,Möller B,Rantapää-Dahlqvist S,Wållberg-Jonsson S

    更新日期:2015-01-01 00:00:00

  • miR-217 Is a Useful Diagnostic Biomarker and Regulates Human Podocyte Cells Apoptosis via Targeting TNFSF11 in Membranous Nephropathy.

    abstract:Background:MicroRNAs have recently been verified as useful diagnostic biomarkers in various diseases. In this study, we investigated whether miR-217 is a useful diagnostic biomarker and the possible pathological mechanism of miR-217 in this disease. Methods:Patients with focal segmental glomerulosclerosis (FSGS), memb...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2017/2168767

    authors: Li J,Liu B,Xue H,Zhou QQ,Peng L

    更新日期:2017-01-01 00:00:00

  • Acute Feasibility of Neuromuscular Electrical Stimulation in Severely Obese Patients with Obstructive Sleep Apnea Syndrome: A Pilot Study.

    abstract::Objective. Obesity and obstructive sleep apnea (OSA) are closely interconnected conditions both leading to high cardiovascular risk. Inactivity is frequent and physical activity programs remain difficult in these patients. We investigated the acute feasibility of two neuromuscular electrical stimulation (NMES) modalit...

    journal_title:BioMed research international

    pub_type: 杂志文章,随机对照试验

    doi:10.1155/2017/3704380

    authors: Vivodtzev I,Maffiuletti NA,Borel AL,Grangier A,Wuyam B,Tamisier R,Pépin JL

    更新日期:2017-01-01 00:00:00

  • Specific growth rate determines the sensitivity of Escherichia coli to lactic acid stress: implications for predictive microbiology.

    abstract::This study tested the hypothesis that sensitivity of Escherichia coli to lactic acid at concentrations relevant for fermented sausages (pH 4.6, 150 mM lactic acid, aw = 0.92, temperature = 20 or 27°C) increases with increasing growth rate. For E. coli strain 683 cultured in TSB in chemostat or batch, subsequent inacti...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2014/471317

    authors: Lindqvist R,Barmark G

    更新日期:2014-01-01 00:00:00

  • IL-4 Alleviates Ischaemia-Reperfusion Injury by Inducing Kupffer Cells M2 Polarization via STAT6-JMJD3 Pathway after Rat Liver Transplantation.

    abstract:Background:Liver ischaemia-reperfusion injury (IRI) remains a problem in liver transplantation. Interleukin-4 (IL-4) has been found to reduce liver IRI, but the exact mechanism remains unclear. Methods:Donor livers were infused with recombinant IL-4 or normal saline during cold storage, and the hepatocellular apoptosi...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2020/2953068

    authors: Deng M,Wang J,Wu H,Wang M,Cao D,Li J,Wu Y,Gong J

    更新日期:2020-03-18 00:00:00

  • Technetium-99 Conjugated with Methylene Diphosphonate Ameliorates Glucocorticoid Induced Osteoporosis by Inhibiting Osteoclastogenesis.

    abstract::Technetium-99 conjugated with methylene diphosphonate (99Tc-MDP) is an effective anti-inflammatory drug in treating rheumatoid arthritis (RA) for over 15 years in China. However, as a special form of bisphosphonate, the antiosteoporotic effect of 99Tc-MDP is unclear. We systematically investigated the effects of 99Tc-...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2018/7902760

    authors: Shi L,Ning Y,Xu L,Li J,Zhang X

    更新日期:2018-10-14 00:00:00

  • miR-193b Modulates Resistance to Doxorubicin in Human Breast Cancer Cells by Downregulating MCL-1.

    abstract::MicroRNAs (miRNAs) family, which is involved in cancer development, proliferation, apoptosis, and drug resistance, is a group of noncoding RNAs that modulate the expression of oncogenes and antioncogenes. Doxorubicin is an active cytotoxic agent for breast cancer treatment, but the acquisition of doxorubicin resistanc...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/373574

    authors: Long J,Ji Z,Jiang K,Wang Z,Meng G

    更新日期:2015-01-01 00:00:00

  • Neck Circumference as a Predictive Indicator of CKD for High Cardiovascular Risk Patients.

    abstract:BACKGROUND:Neck circumference (NC) is an anthropometric measure of obesity for upper subcutaneous adipose tissue distribution which is associated with cardiometabolic risk. This study investigated whether NC is associated with indicators of chronic kidney disease (CKD) for high cardiometabolic risk patients. METHODS:A...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2015/745410

    authors: Liu YF,Chang ST,Lin WS,Hsu JT,Chung CM,Chang JJ,Hung KC,Chen KH,Chang CW,Chen FC,Shih YW,Chu CM

    更新日期:2015-01-01 00:00:00

  • On the structural context and identification of enzyme catalytic residues.

    abstract::Enzymes play important roles in most of the biological processes. Although only a small fraction of residues are directly involved in catalytic reactions, these catalytic residues are the most crucial parts in enzymes. The study of the fundamental and unique features of catalytic residues benefits the understanding of...

    journal_title:BioMed research international

    pub_type: 杂志文章

    doi:10.1155/2013/802945

    authors: Chien YT,Huang SW

    更新日期:2013-01-01 00:00:00