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Current Drug Metabolism

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https://www.readbyqxmd.com/read/28322159/towards-predicting-the-cytochrome-p450-modulation-from-qsar-to-proteochemometric-modeling
#1
Watshara Shoombuatong, Philip Prathipati, Veda Prachayasittikul, Nalini Schaduangrat, Aijaz Ahmad Malik, Reny Pratiwi, Sompon Wanwimolruk, Jarl E S Wikberg, Matthew Paul Gleeson, Ola Spjuth, Chanin Nantasenamat
Drug metabolism determines the fate of a drug when it enters the human body and is a critical factor in defining their absorption, distribution, metabolism, excretion and toxicity (ADMET) characteristics. Among the various drug metabolizing enzymes, cytochrome P450s (CYP450) constitute an important protein family that aside from functioning in xenobiotic metabolism is also responsible for a diverse array of other roles encompassing steroid and cholesterol biosynthesis, fatty acid metabolism, calcium homeostasis, neuroendocrine functions and growth regulation...
March 20, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28302029/in-silico-adme-studies-for-new-drug-discovery-from-chemical-compounds-to-chinese-herbal-medicines
#2
Guojun Yan, Xiaobing Wang, Zhou Chen, Xianhui Wu, Jinhuo Pan, Yushen Huang, Gang Wan, Zhaogang Yang
Nowadays, in-silico tools are widely used to provide the potential structure of the metabolites formed depending on the site of metabolism. These methods can also highlight the molecular moieties that help to direct the molecule into the cytochrome cavity so that the site of metabolism is in proximity to the catalytic center. In this mini-review, we summarized three aspects of the in-silico methods in the application of prediction the ADME (absorption, distribution, metabolism and excretion) properties of compounds: structure-based approaches for predicting molecular modeling of drug metabolizing enzymes; in-silico metabolite prediction; and pharmacophore models for analysis substrate specificity...
March 15, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28302028/quantum-mechanical-qm-calculations-applied-to-admet-drug-prediction-a-review
#3
Edeildo F Silva-Júnior, J X Araújo-Júnior, T M Aquino
The discovery of new drugs is generally considered a long and expensive process, which often leads to molecules with low efficacy and high toxicity, which in many cases can be related to metabolism. In an attempt to reduce these failures and the production costs of a new drug, in silico studies have been used to obtain important information about the behavior of these compounds in the metabolism phases: absorption, distribution, metabolism (or biotransformation) and elimination (or excretion). Quantum Mechanical (QM) calculations are based on Schrödinger's equation can be used to develop models and theoretical parameters able to explain properties observed experimentally...
March 15, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28302027/in-silico-design-and-admet-studies-of-natural-compounds-as-inhibitors-of-xanthine-oxidase-xo-enzyme
#4
Neelam Malik, Priyanka Dhiman, Anurag Khatkar
BACKGROUND: Xanthine oxidase a ubiquitous enzyme has been found to be involved in various pathological disorders including gout, hyperuricemia, inflammation, oxidative stress and cardiovascular diseases. Inhibitors of xanthine oxidase thus find a crucial role in the therapeutic treatment of these deadly diseases. OBJECTIVE: Considering the side effects of today's treatment regimen here we choose nature based compounds to act as xanthine oxidase inhibitors. In the present work, we performed in-silico docking of natural compounds to reveal the underlying mechanism of inhibition of xanthine oxidase...
March 15, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28302026/drug-metabolism-in-preclinical-drug-development-a-survey-of-the-discovery-process-toxicology-and-computational-tools
#5
Naiem T Issa, Henri Wathieu, Abiola Ojo, Stephen W Byers, Sivanesan Dakshanamurthy
Increased R & D spending and high failure rates exist in drug development, due in part to inadequate prediction of drug metabolism and its consequences in the human body. Hence, there is a need for computational methods to supplement and complement current biological assessment strategies. In this review, we provide an overview of drug metabolism in pharmacology, and discuss the current in vitro and in vivo strategies for assessing drug metabolism in preclinical drug development. We highlight computational tools available to the scientific community for the in silico prediction of drug metabolism, and examine how these tools have been implemented to produce drug-target signatures relevant to metabolic routes...
March 15, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28266274/dermatokinetics-as-an-important-tool-to-assess-the-bioavailability-of-drugs-by-topical-nanocarriers
#6
O P Katare, Kaisar Raza, Sheetu Wadhwa, Pramod Kumar, Nagarani Thotakura
Now-a-days, numerous nanocarrier-based drug products for topical applications are present in market and a huge number of similar products are being researched. To estimate the amount of drug delivery to skin, the scientists have now established techniques for separation of skin layers for the determination of drug concentrations. This forms the basis of pharmacokinetics of drug(s) in skin, i.e., dermatokinetics. However, dermatokinetic modeling of topical products is still a colossal challenge for scientists...
March 5, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28266273/nanosystems-for-skin-delivery-from-drugs-to-cosmetics
#7
Catarina P Reis, Patrícia Rijo, Paula Pereira, Ana F Antunes
Skin delivery is an exciting and challenging area. There are numerous skin delivery systems currently available on the market. However, this market still remains limited to a narrow range of substances. Thus, several strategies have been developed to improve the performance of those substances, including the development of nanosystems. The aim of this review is to elucidate the nanosystems applied to the skin. In order to contextualize this subject, anatomy and physiology of the skin will be first briefly described and then general concepts and the various examples of these nanosystems, both cosmetic and pharmaceutical field, will be also accessed...
March 5, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28260515/toxicological-evaluation-in-silico-and-in-vivo-of-secondary-metabolites-of-cissampelos-sympodialis-in-rattus-norvegicus
#8
Luciana Scotti
Cissampelos sympodialis is a plant to northeastern Brazil region used by populace for treating diseases respiratory. Several studies have shown that the ethanol extract of the leaves have immunomodulatory and anti-inflammatory activities. The infusion is an ancient popular technique widely used in traditional medicine using as extracting means just hot water. This study aims to investigate the acute toxicological potential administering a dose of 2000mg/kg in Rattus norvegicus combined with in silico study of 117 alkaloids present in Cissampelos genre...
March 1, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28260514/coral-software-analysis-of-impacts-of-pharmaceutical-agents-upon-metabolism-via-the-optimal-descriptors
#9
Alla P Toporova
Optimal descriptors, which are aimed to predict values of endpoints with apparent influence upon metabolism are crytically compared in aspect of their robustness and heuristic potential. Arguments which are confirming the necessity of reformulation of basics of quantitative structure - property / activity relationships (QSPRs/QSARs) are listed. The arguments are the following: (i) each QSAR model is the stochastic experiment. The result of this experiment is defined by distribution into the training set and validation set; (ii) real predictive potential of a model should be checked up with a group of different splits into the training and validation sets; and (iii) only model stochastically stable for a defined group of the above splits can be estimated as a reliable tool for the prediction of the examined endpoint...
February 28, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28228079/lipid-based-nanoparticles-as-carriers-for-dermal-delivery-of-antioxidants
#10
Lucia Montenegro
The skin, being the outermost layer of our body, is constantly exposed to oxidative stress induced by UV-radiation, pollutants, smoke and xenobiotics. To counteract the deleterious effects of such exposure, the skin is equipped with a complex anti-oxidation system, involving both exogenous and endogenous antioxidants. As low molecular weight antioxidants undergo depletion in counteracting oxidative stress occurring in the skin, topical supplementation with these agents is regarded as a suitable strategy to restore skin oxidative balance...
February 22, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28228078/nanocarriers-mediated-topical-drug-delivery-for-psoriasis-treatment
#11
Sevgi Güngör, Meriem Rezigue
BACKGROUND: Psoriasis is a chronic autoimmune inflammatory skin disease affecting 2 to 3% of people worldwide. Topical therapy as first option in the management of psoriasis is an attractive strategy by delivering drugs efficiently into target sites of disease, minimizing systemic side effects of drugs and ensuring high patient compliance. However, the delivery of antipsoriatic agents via conventional topical formulations is limited due to their poor percutaneous penetration and targeting into deeper layers of the skin...
February 22, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28228077/antioxidant-nanoplatforms-for-dermal-delivery-melatonin
#12
Aroha Belen Sánchez Milán, Ana C Calpena Campmany, Beatriz Clares Naveros
Melatonin (MLT) is emerging as a promising therapeutic agent, mainly due to its role as antioxidant. Substantial evidences show that melatonin is potentially effective on a variety of diseases as cancer, inflammation and neurodegenerative diseases. The excellent antioxidant capacity with pharmacokinetics characteristics and the emerging search for new pharmaceutical nanotechnology based systems, make it particularly attractive to elaborate nanoplatforms based on MLT for biomedical or cosmetic dermal applications...
February 22, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28228076/transdermal-drug-delivery-opportunities-and-challenges-for-controlled-delivery-of-therapeutic-agents-using-nanocarriers
#13
Balak Das Kurmi, Pawan Tekchandani, Rishi Paliwal, Shivani Rai Paliwal
BACKGROUND: Transdermal drug delivery represents an extremely attractive and innovative route across the skin owing to the possibility for achieving systemic effect of drugs. Present scenario demands a special focus on developing safe medicine with minimize toxic adverse effects related to most of the pharmacologically active agents. Transdermal drug delivery would be a focal paradigm which provides patient convenience, first-pass hepatic metabolism avoidance, local targeting and reduction in toxic effect related to various categories of drugs like, analgesics, anti-inflammatory, antibiotics, antiviral, anaesthetic, anticancer etc...
February 22, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28228075/challenges-in-dermal-delivery-of-therapeutic-antimicrobial-protein-and-peptides
#14
Rohan Aminbhai Lalani, Ambikanandan Misra, Jitendra Amrutiya, Hinal Patel, Priyanka Bhatt, Vivek Patel
BACKGROUND: Protein and peptides in biological system form an important part of innate immune system and are being explored for potential use in various diseases as therapeutics. Importance of proteins and peptides as a new class of antimicrobial agents have boosted research in the field of biotechnology as potential alternative to antibiotic agents. OBJECTIVE: Protein and peptides antimicrobial as a therapeutics class are structurally diverse and exhibit potent activity against microbes by various mechanisms...
February 22, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28228080/marine-drugs-a-hidden-wealth-and-a-new-epoch-for-cancer-management
#15
Eram Shakeel, Deepika Arora, Qazi Mohammad Sajid Jamal, Salman Akhtar, Mohd Kalim Ahmad Khan, Mohammad A Kamal, Mohd Haris Siddiqui, Mohtashim Lohani, Jamal M Arif
Malignant tumors are the leading cause of death in humans. Due to tedious efforts and investigation made in the field of marine drug discovery, there is now a scientific bridge between marine and pharmaceutical sciences. However, at present only few marine drugs have been paved towards anticancer management, yet many more to be established. Marine organisms are profuse manufacturer of structurally inimitable bioactive metabolites that have unusual mechanisms of action and diverse biosynthetic pathways. Some of the compounds derived from marine organisms have antioxidant property and anticancer activities, but they are largely unexplored...
February 20, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28164752/exploration-of-various-proteins-for-the-treatment-of-alzheimer-s-disease
#16
Badar Ul Islam, Syed Kashif Zaidi, Mohammad Amjad Kamal, Shams Tabrez
Alzheimer's disease (AD) is an irreversible multifaceted neurodegenerative disorder that gradually degrades neuronal cells. It is the most frequent cause of memory loss and dementia in elderly individuals worldwide. The extracellular deposition of beta amyloid (Aβ), intracellular neurofibrillary tangles (NFTs) retention, neuronal decline and neurotransmitter system derangement has been suggested as the patho-physiological marker of this devastated disease. In view of limited treatment option and success rate, there is an urgent need to explore the vast array of proteomes for the management of AD...
February 3, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28155624/past-recent-progresses-and-future-perspectives-of-nanotechnology-applied-to-antifungal-agents
#17
Luís Roque, Jesús Molpeceres, Cláudia Reis, Patrícia Rijo, Catarina Pinto Reis
Candida species remain a significant cause of nosocomial bloodstream infections, associated with prolonged hospital stay in the ICU and high healthcare cost. The incidence of Candida is very high in certain risk groups of patients (AIDS, diabetes, cancer, etc.). Recent developments of nanotechnology have strongly contributed to the design of new multifunctional drug carriers that improve drug bioavailability through a controlled and prolonged release profile or even through a more specific targeted delivery of the antifungal agent...
February 1, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28155623/pancreatic-cancer-therapy-review-from-classic-therapeutic-agents-to-modern-nanotechnologies
#18
Ana Rebelo, Jesús Molpeceres, Patrícia Rijo, Catarina Pinto Reis
Pancreatic cancer remains one of the most lethal cancers worldwide, with an extremely poor prognosis. This cancer is considered the 5th leading cause of cancer related death. The median survival after diagnosis is generally 2-8 months and five-year survival rate is less than 5%. In recent years, nanotechnology is emerging as a rising approach for drug delivery since it has opened up new landscapes in medicine through introduction of smart nanocarrier systems that can selectively deliver the therapeutic agent in a specific region and in appropriate levels, reducing the adverse side effects...
February 1, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28124594/strategies-of-engineering-nanoparticles-for-treating-neurodegenerative-disorders
#19
Khanh Tu Nguyen, Minh Nguyet Pham, Toi Van Vo, Wei Duan, Phuong Ha-Lien Tran, Tran Truong-Dinh Thao
Neurodegenerative disorders (NDs) are typically referred to Alzheimer's disease, Parkinson's diseases, amyotrophic lateral sclerosis and prion disease. These are commonly debilitating and, unfortunately, have few therapeutic options. One of the main difficulties in fighting against NDs is to overcome the shielding of blood-brain barrier (BBB), which greatly limits the penetration of various therapeutic drugs, which sometimes leads to severe side effects. Nanotechnology, by engineering materials of a size scale usually within 1-100 nm, fortunately offers an alternative approach for novel, promising and innovative solutions...
January 25, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28117000/vasopressin-and-related-peptides-potential-value-in-diagnosis-prognosis-and-treatment-of-clinical-disorders
#20
Ewa Szczepanska-Sadowska, Tymoteusz Zera, Piotr Sosnowski, Agnieszka Cudnoch-Jedrzejewska, Anna Puszko, Aleksandra Misicka
Vasopressin (AVP) and its receptors play a pivotal role in maintaining body homeostasis under physiological and pathophysiological conditions. As a consequence, the vasopressin system has emerged as an important target for both diagnostic and therapeutic applications in a number of medical conditions. Stoichiometric generation of AVP with copeptin, which is relatively accessible in the blood for measurements, makes copeptin a valuable surrogate of AVP. In this review, we present the regulation of release of AVP and activation of V1a, V1b, and V2 vasopressin receptors under physiological and pathological conditions...
January 19, 2017: Current Drug Metabolism
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