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Drug calculation

Girish G Ariga, Praveen N Naik, Sharanappa T Nandibewoor, Shivamurti A Chimatadar
The goal of this study was to investigate the interactions between meclizine (MEC) and human serum albumin (HSA) under physiological conditions by different spectroscopies and molecular modeling technique. The drug, MEC quenched the intrinsic fluorescence of HSA and the analysis of the results revealed that static quenching mechanism. The binding of MEC quenches the HSA fluorescence; stoichiometry was 1:1 interaction. Thermodynamic quantities were calculated at different temperatures suggested that hydrophobic and van der Waals interaction with HSA-MEC...
October 21, 2016: Journal of Biomolecular Structure & Dynamics
Khaled Sinjab, Nouf Zimmo, Guo-Hao Lin, Ming-Pang Chung, Lujain Shaikh, Hom-Lay Wang
BACKGROUND: The use of statins on adult chronic patients showed a positive effect on their periodontal status. However, The effect of locally delivered statins on periodontal treatment has not yet been systematically analyzed. Hence, the present systematic review and meta-analyses aimed to evaluate the efficacy of statins on treating localized periodontal intrabony defects. MATERIAL AND METHODS: An electronic search of 3 databases (1965-2016 March 1(st)), including PubMed, Embase, CINAHL, and a hand search of peer-reviewed journals for relevant articles were performed...
October 21, 2016: Journal of Periodontology
Umberto Melia, Eva Gabarron, Mercé Agustí, Nuria Souto, Patricia Pineda, Joan Fontanet, Montserrat Vallverdu, Erik Weber Jensen, Pedro Gambus
The objective of this work is to compare the performances of two electroencephalogram based indices for detecting loss of consciousness and loss of response to nociceptive stimulation. Specifically, their behaviour after drug induction and during recovery of consciousness was pointed out. Data was recorded from 140 patients scheduled for general anaesthesia with a combination of propofol and remifentanil. The qCON 2000 monitor (Quantium Medical, Barcelona, Spain) was used to calculate the qCON and qNOX. Loss of response to verbal command and loss of eye-lash reflex were assessed during the transition from awake to anesthetized, defining the state of loss of consciousness...
October 20, 2016: Journal of Clinical Monitoring and Computing
Song-Yi Park, Lynne R Wilkens, Laurence N Kolonel, Kristine R Monroe, Christopher A Haiman, Loic Le Marchand
BACKGROUND: Evidence has accumulated that long-term use of aspirin and other non-steroidal anti-inflammatory drugs (NSAIDs) protects against colorectal cancer (CRC). We tested whether the inverse associations between NSAIDs and CRC is similarly observed across sexes and five racial/ethnic groups (Japanese, Latino, African American, Native Hawaiian, and white) in the Multiethnic Cohort (MEC) Study. METHODS: During a mean follow-up of 16.1 years, we identified 4,882 invasive incident CRC cases among 183,199 eligible participants...
October 10, 2016: Cancer Epidemiology, Biomarkers & Prevention
Yan Wang, Jian-Shu Hu, Huang-Quan Lin, Tsz-Ming Ip, David Chi-Cheong Wan
BACKGROUND: Traditionally, molecular docking is primarily employed to screen pure compounds; the top-ranking chemicals are subsequently selected for experimental validation. Unlike synthetic chemicals, most natural products are commercially unavailable. The isolation and purification of each natural product is extremely time-consuming, which has restricted the screening of lead compounds from natural products. PURPOSE: We developed a protocol, Herbalog, to facilitate the identification of bioactive phytochemicals through molecular docking...
November 15, 2016: Phytomedicine: International Journal of Phytotherapy and Phytopharmacology
Soojong Park, Ahmad Fudhaili, Sang-Seok Oh, Ki Won Lee, Hamadi Madhi, Dong-Hee Kim, Jiyun Yoo, Hyung Won Ryu, Ki-Hun Park, Kwang Dong Kim
BACKGROUND: Broussonetia papyrifera (B. papyrifera), also known as paper mulberry, has been used as a traditional medicine for the treatment of several diseases, including ophthalmic disorders and impotency. However, the biological activity of kazinol A (1) among flavonols isolated from B. papyrifera has not been identified. PURPOSE: We identified a candidate metabolite for anti-human bladder cancer treatment from B. papyrifera and investigated the possible molecular mechanisms underlying its cytotoxic effects in T24 and cisplatin-resistant T24R2 human bladder cancer cells...
November 15, 2016: Phytomedicine: International Journal of Phytotherapy and Phytopharmacology
Zhong Ni, Xiting Wang, Tianchen Zhang, Rong Zhong Jin
Anaplastic lymphoma kinase (ALK) has become as an important target for the treatment of various human cancers, especially non-small-cell lung cancer. A mutation, F1174C, suited in the C-terminal helix αC of ALK and distal from the small-molecule inhibitor ceritinib bound to the ATP-binding site, causes the emergence of drug resistance to ceritinib. However, the detailed mechanism for the allosteric effect of F1174C resistance mutation to ceritinib remains unclear. Here, molecular dynamics (MD) simulations and binding free energy calculations [Molecular Mechanics/Generalized Born Surface Area (MM/GBSA)] were carried out to explore the advent of drug resistance mutation in ALK...
October 11, 2016: Computational Biology and Chemistry
Rong Ye, Ting Shen, Yasi Jiang, Lingjia Xu, Xiaoli Si, Baorong Zhang
OBJECTIVE: Epidemiological studies have investigated the association between Parkinson disease (PD) occurrence and the risk of brain tumors, while the results remain controversial. We performed a meta-analysis to clarify the exact relationship between PD and brain tumors. METHODS: A systematic literature search was conducted using PubMed, Embase, ScienceDirect and CBM (China Biology Medicine Disc) before February 2016. Eligible studies were those that reported risk estimates of brain tumors among patients with PD or vice versa...
2016: PloS One
Lawrence C Ku, Huali Wu, Rachel G Greenberg, Kevin D Hill, Daniel Gonzalez, Christoph P Hornik, Alysha Berezny, Jeffrey T Guptill, Wenlei Jiang, Nan Zheng, Michael Cohen-Wolkowiez, Chiara Melloni
BACKGROUND: Defining a drug's therapeutic index (TI) is important for patient safety and regulating the development of generic drugs. For many drugs, the TI is unknown. A systematic approach was developed to characterize the TI of a drug using therapeutic drug monitoring and electronic health record (EHR) data with pharmacokinetic (PK) modeling. This approach was first tested on phenytoin, which has a known TI, and then applied to lamotrigine, which lacks a defined TI. METHODS: Retrospective EHR data from patients in a tertiary hospital were used to develop phenytoin and lamotrigine population PK models and to identify adverse events (anemia, thrombocytopenia, and leukopenia) and efficacy outcomes (seizure-free)...
October 19, 2016: Therapeutic Drug Monitoring
Michelle M Van Handel, Charles E Rose, Elaine J Hallisey, Jessica L Kolling, Jon E Zibbell, Brian Lewis, Michele K Bohm, Christopher M Jones, Barry E Flanagan, Azfar-E-Alam Siddiqi, Kashif Iqbal, Andrew L Dent, Jonathan H Mermin, Eugene McCray, John W Ward, John T Brooks
OBJECTIVE: A recent HIV outbreak in a rural network of persons who inject drugs (PWID) underscored the intersection of the expanding epidemics of opioid abuse, unsterile injection drug use (IDU), and associated increases in hepatitis C virus (HCV) infections. We sought to identify US communities potentially vulnerable to rapid spread of HIV, if introduced, and new or continuing high rates of HCV infections among PWID. DESIGN: We conducted a multistep analysis to identify indicator variables highly associated with IDU...
November 1, 2016: Journal of Acquired Immune Deficiency Syndromes: JAIDS
Christopher Rowe, Eric Vittinghoff, Glenn-Milo Santos, Emily Behar, Caitlin Turner, Phillip Coffin
OBJECTIVES: Opioid overdose mortality has tripled in the USA since 2000 and opioids are responsible for more than half of all drug overdose deaths, which reached an all-time high in 2014. Opioid overdoses resulting in death, however, represent only a small fraction of all opioid overdose events and efforts to improve surveillance of this public health problem should include tracking nonfatal overdose events. International Classification of Disease (ICD) diagnosis codes, increasingly used for the surveillance of nonfatal drug overdose events, have not been rigorously assessed for validity in capturing overdose events...
October 20, 2016: Academic Emergency Medicine: Official Journal of the Society for Academic Emergency Medicine
Bhavana Sosale, Aravind R Sosale, Prassanna M Kumar, Shashank R Joshi
BACKGROUND AND AIM: The number of patients with type 2 diabetes (T2DM) is increasing. Most patients with T2DM are uncontrolled and fail to achieve their target Hba1c. In recent years, newer agents such as SGLT2 inhibitors (SGLT2i) have been approved for clinical use. Though data from clinical trials and sub set analysis of Indian patients in global studies are promising, real world evidence from standard clinical practice in India is lacking. The aim of this study was to analyze the metabolic parameters in patients with T2DM on SGLT2i in real world clinical practice...
September 2016: Journal of the Association of Physicians of India
Y Liu, L Huang, H Ye, X Lv
Interferon regulatory factor-7 (IRF-7) is involved in pulmonary infection and pneumonia. Here, a synthetic strategy that combined quantitative structure-activity relationship (QSAR)-based virtual screening and in vitro binding assay was described to identify new and potent mediator ligands of IRF-7 from natural products. In the procedure, a QSAR scoring function was developed and validated using Gaussian process (GP) regression and a structure-based set of protein-ligand affinity data. By integrating hotspot pocket prediction, pharmacokinetics profile analysis and molecular docking calculations, the scoring function was successfully applied to virtual screening against a large library of structurally diverse, drug-like natural products...
October 20, 2016: SAR and QSAR in Environmental Research
Bhavana Sosale, Aravind Sosale, Arpandev Bhattacharyya
INTRODUCTION: Dapagliflozin, a sodium glucose co-transporter 2 (SGLT2) inhibitor, is a promising drug approved for the treatment of type 2 diabetes mellitus (T2DM). However, its cost is an obstacle for use in developing countries like India. Thus, we aimed to analyse the impact on the cost of insulin therapy after adding dapagliflozin for patients using insulin in real-world clinical practice. METHODS: This retrospective chart review study included patients with uncontrolled T2DM previously on maximum doses of OADs and insulin therapy, initiated on dapagliflozin...
October 19, 2016: Diabetes Therapy: Research, Treatment and Education of Diabetes and related Disorders
Balasundaram Preethi, Veerappapillai Shanthi, Karuppasamy Ramanathan
BACKGROUND: Salmonella typhimurium is the main cause of gastrointestinal illness in humans, and treatment options are decreasing because drug-resistant strains have emerged. OBJECTIVE: The objective of this study was to use computational drug repurposing to identify a novel candidate with an effective mechanism of action to circumvent the drug resistance. METHODS: We used the Mantra 2.0 database to initially screen drug candidates that share similar gene expression profiles to those of quinolones...
October 19, 2016: BioDrugs: Clinical Immunotherapeutics, Biopharmaceuticals and Gene Therapy
Zongze Zhang, Robin B Gasser, Xin Yang, Fangyuan Yin, Guanghui Zhao, Min Bao, Baoliang Pan, Weiyi Huang, Chunren Wang, Fengcai Zou, Yanqin Zhou, Junlong Zhao, Rui Fang, Min Hu
Haemonchus contortus is one of the most important parasitic nematodes of small ruminants around the world, particularly in tropical and subtropical regions. The control of haemonchosis relies mainly on anthelmintics, but the excessive and prolonged use of anthelmintics is causing serious drug resistance issues in many countries. As benzimidazole (BZ) anthelmintics have been broadly used in China, we hypothesized that resistance is widespread. Given the link between three known single nucleotide polymorphisms (SNPs, designated F167Y, E198A and F200Y) in the isotype-1 β-tubulin gene and BZ resistance, our goal here was to explore the presence of these mutations in H...
October 5, 2016: International Journal for Parasitology, Drugs and Drug Resistance
Leidy Johanna Ocampo Arroyave, María Clara Restrepo-Méndez, Bernardo Lessa Horta, Ana Maria Baptista Menezes, Denise Petrucci Gigante, Helen Gonçalves
This study focuses on trends and inequalities in health risk behaviors among adolescents. A cross-sectional study compared two birth cohorts in the city of Pelotas, Rio Grande do Sul State, Brazil. The sample included 1,281 adolescents from the 1982 cohort and 4,106 from the 1993 cohort, followed in 2001 and 2011, respectively. The study recorded alcohol intake, illegal drug use, smoking, sexual initiation < 16 years, lack of condom use, and multiple sex partners. Total prevalence rates were calculated for each cohort, stratified by gender and per capita income, besides absolute and relative measures of inequality...
October 10, 2016: Cadernos de Saúde Pública
Nahid Shahabadi, Mehdi Pourfoulad, Neda Hosseinpour Moghadam
DNA-binding properties of an antiviral drug, valganciclovir (valcyte) was studied by using emission, absorption, circular dichroism, viscosity, differential pulse voltammetry, fluorescence techniques, and computational studies. The drug bound to calf thymus DNA (ct-DNA) in a groove-binding mode. The calculated binding constant of UV-vis, Ka, is comparable to groove-binding drugs. Competitive fluorimetric studies with Hoechst 33258 showed that valcyte could displace the DNA-bound Hoechst 33258. The drug could not displace intercalated methylene blue from DNA double helix...
October 19, 2016: Nucleosides, Nucleotides & Nucleic Acids
Vinoth Lakshmanan
Flutamide (FLT) is a non steroidal antiandrogenic drug used to treat prostate cancer. Its poor aqueous solubility and toxicity are the major hindrance for oral drug delivery. The nanoformulation of flutamide increases its aqueous solubility thereby improves the therapeutic efficacy of the chemodrug. Poly (vinyl alcohol) (PVA) coated flutamide nanoparticles (PVA FLT NPs) were formulated by nanoprecipitation method and characterized by DLS, TEM and FTIR. The nanoparticles were about 300nm size and spherical in shape...
October 18, 2016: Current Drug Delivery
Takao Sato, John Jose, Mohamed El-Mawardy, Dmitriy S Sulimov, Ralph Tölg, Gert Richardt, Mohamed Abdel-Wahab
Heterogeneity of neointimal thickness is observed after drug-eluting stents implantation in bifurcation lesions (BL). We evaluated the vascular response of everolimus-eluting bioresorbable scaffold (BRS) struts deployed at BL using optical coherence tomography (OCT). 50 patients (64 scaffolds) underwent follow-up OCT after BRS implantation. Cross-sectional areas of each BL with a side branch more than 1.5 mm were analyzed using OCT every 200 µm. All images were divided into three regions according to shear stress: the 1/2 circumference of the vessel opposite to the ostium (OO), the vessel wall adjacent to the ostium (AO) and the side-branch ostium (SO)...
October 18, 2016: International Journal of Cardiovascular Imaging
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