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Current Drug Discovery Technologies

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https://www.readbyqxmd.com/read/28176631/grid-based-continual-analysis-of-molecular-interior-for-drug-discovery-qsar-and-qspr
#1
A V Potemkin, M A Grishina, V A Potemkin
BACKGROUND: In 1979, R.D.Cramer and M.Milne made a first realization of the above mentioned principles attempting to compare molecules by aligning them in space and by mapping their molecular fields to a 3D grid. Further, this approach was developed as the DYLOMMS (DYnamic Lattice-Oriented Molecular Modelling System) approach. In 1984, H.Wold and S.Wold proposed the use of partial least squares (PLS) analysis, instead of principal component analysis, to correlate the field values with biological activities...
February 7, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28155594/pbpk-modeling-a-predictive-eco-friendly-bio-waiver-tool-for-drug-research
#2
Baishakhi De, Koushik Bhandari, Ranjan Mukherjee, Prakash Katakam, Shanta K Adiki, Rohit Gundamaraju, Analava Mitra
BACKGROUND: The world has witnessed growing complexities in disease scenario influenced by the drastic changes in host-pathogen- environment triadic relation. Pharmaceutical R&Ds are in constant search of novel therapeutic entities to hasten transition of drug molecules from lab bench to patient bedside. Extensive animal studies and human pharmacokinetics are still the "gold standard" in investigational new drug research and bio-equivalency studies. Apart from cost, time and ethical issues on animal experimentation, burning questions arise relating to ecological disturbances, environmental hazards and biodiversity issues...
February 1, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28124597/pimping-up-drugs-recovered-superannuated-and-under-exploited-drugs-an-introduction-to-the-basics-of-drug-reprofiling
#3
Suzanne Jane Dilly, George Stephen Morris
Drug development has moved along way forward from the days of with doctors peddling cauldrons of herbs and spices, however the process can still miss opportunities for full exploitation of a drug's potential. Drug reprofiling provides a chance for an established or a forgotten drug to move into a new area of therapy, whether related to the known effects or in a completely new area. In an era of environmental awareness and spiraling costs for traditional drug development, a strategy to squeeze every benefit out of drugs with known safety, tolerability and pharmacological parameters must be a strategically sound desire...
January 17, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28056731/molecularly-imprinted-polymer-of-colocynthin-an-effective-tool-for-quality-control-of-citrullus-colocynthis-extracts
#4
Farid Ramezany, Mahnaz Khanavi, Mohammad Reza Shams Ardakani, Börje Sellegren, Mahdieh Eftekhari, Hossein Rastegar, Maryam Shekarchi
BACKGROUND: Different parts of Colocynth, Citrullus colocynthis (L.) Schrad., are used in traditional phytotherapy and homeopathy. OBJECTIVE: In our new approach, a molecularly imprinted polymer was synthesized to absorb colocynthin, the major plant marker, and its capability was evaluated using HPLC-UV. METHOD: A new method was considered to achieve optimal conditions. FT-infrared, N2 adsorption porosimetry, fluorescent and scanning electron microscopy and thermo gravimetric profile of the polymers were studied...
January 4, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28042769/discovery-of-an-unexplored-protein-structural-scaffold-of-serine-protease-from-big-blue-octopus-octopus-cyanea-a-new-prospective-lead-molecule
#5
Subhamay Panda, Leena Kumari
BACKGROUND: Serine proteases are a group of enzymes that hydrolyses the peptide bonds in proteins. In mammals, these enzymes help in the regulation of several major physiological functions such as digestion, blood clotting, responses of immune system, reproductive functions and the complement system. OBJECTIVE: Serine proteases obtained from the venom of Octopodidae family is a relatively unexplored area of research. In the present work, we tried to effectively utilize comparative composite molecular modeling technique...
January 2, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28003007/icp-ms-analytical-method-for-identification-and-detection-of-elemental-impurities
#6
Mohini Mittal, Kapil Kumar, Durgadas Anghore, Ravindra Kumar Rawal
Aim of this article is to review and discuss the currently used quantitative analytical method ICP-MS, which is used for quality control of pharmaceutical products. ICP-MS technique has several applications such as determination of single elements, multi element analysis in synthetic drugs, heavy metals in environmental water, trace element content of selected fertilizers and dairy manures. ICP-MS is also used for determination of toxic and essential elements in different varieties of food samples and metal pollutant present in the environment...
December 21, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28000555/physicochemical-characteristics-of-brazilian-green-propolis-evaluated-during-a-six-year-period
#7
Sônia M De Figueiredo, Nancy Scardua Binda, Sidney AugustoVieira-Filho, Bruno de Moura Almeida, Sheila Rago Lemos Abreu, Niraldo Paulino, Gláucia Maria Pastore, HéliaHarumi Sato, Viviane Cristina Toreti Theodoropoulos, Eulália Vargas Tapia, Yong Kun Park, Raquel Basques Caligiorne
BACKGROUND: Propolis has been used as a natural health product mainly due to the presence of polyphenols, flavonoids, phenolic aldehydes, amino acids, vitamins and others bioactive constituents. To this natural substance are attributed different biological and pharmacological properties which are influenced by its chemical composition and organoleptic properties. The aim of this work was to evaluate the physicochemical properties and parameters of green propolis collected during a period of six years (2008-2013) in the state of Minas Gerais, located at the southeastern region of Brazil...
December 20, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27978783/in-silico-design-of-new-inhibitors-of-guanine-phosphoribosyltransferase-gprt-from-giardia-lamblia-as-antiparasitic-drug-candidates
#8
Gustavo Machado das Neves, Luciano Porto Kagami, Ricardo Pereira Rodrigues, Vinicius Barreto da Silva, Vera Lucia Eifler-Lima, Daniel Fábio Kawano
BACKGROUND: Guanine phosphoribosyltransferase (GPRT) is a very attractive target for the development of new drugs against G. lamblia because of its critical role in the syntheses of DNA and RNA. Herein we report the use of in silico approaches to identify potential G. lamblia GPRT inhibitors. METHODS: Analyses of the binding site of the enzyme accomplished through the use of several methods allowed the construction of a pharmacophore model, which was screened against a database of commercial substances...
December 13, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27908255/solid-state-concerns-during-drug-discovery-and-development-thermodynamic-and-kinetic-aspects-of-crystal-polymorphism-and-the-special-cases-of-concomitant-polymorphs-co-crystals-and-glasses
#9
Daniel Petrus Otto, Melgardt Melvin De Villiers
During drug discovery and development the thermodynamics and kinetics of crystal form transitions must be studied and the fundamental properties of polymorphs must be identified. However, despite the accumulation of knowledge and experimental evidence that support the understanding of crystallization, its predictability still presents significant challenges. With the continuous development of new drug delivery technologies, even more complex situations arise such as difficult cases of polymorph selection, co-crystallization of different molecules, and manipulation of the crystallization environment by for example amorphous solids...
December 1, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27890012/the-biology-of-%C3%AE-d-mannuronic-acid-m2000-on-human-dendritic-cell-based-on-microrna-155-and-microrna-221
#10
Nakisa Tabrizian, Nazanin Arjomand Fard, Ali Farazmand, Rahil Eftekhari, Farzaneh Tofighi Zavareh, Abbas Mirshafiey
: The aim of this study was to evaluate the effect of ß-D-mannuronic acid (M2000) on related miRNAs to dendritic cells (DCs) differentiation. DC-based immunosuppressive drugs can suppress the progression of autoimmune diseases, however, their notable side effects in increasing the risk of infectious diseases and cancers should be considered. The ß-D-mannuronic acid, as a novel non-steroidal anti-inflammatory agent, has been tested in various experimental models. The effect of M2000 on expression of miRNA-155 and miRNA-221 was examined...
November 23, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27855598/designing-potential-antitrypanosomal-thiazol-2-ethylamines-through-predictive-regression-based-and-classification-based-qsar-analyses
#11
Sk Abdul Amin, Nilanjan Adhikari, Sonam Bhargava, Tarun Jha, Shovanlal Gayen
BACKGROUND: Thiazole-2-ethylamine is recently reported to be an interesting scaffold having antitrypansomal activity for the treatment of sleeping sickness. METHODS: Statistically significant, robust and validated regression-based QSAR models are constructed for a series of antitrypansomal thiazol-2-ethylamines. Moreover, classification-based QSAR analyses (linear discriminate analysis and Bayesian classification modelling) are also performed to identify the important structural features controlling antitrypanosomal activity...
November 17, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27829331/qsar-studies-synthesis-and-antibacterial-assessment-of-new-inhibitors-against-multidrug-resistant-mycobacterium-tuberculosis
#12
Vasyl Kovalishyn, Volodymyr Brovarets, Volodymyr Blagodatnyi, Iryna Kopernyk, Diana Hodyna, Svitlana Chumachenko, Oleg Shablykin, Oleksandr Kozachenko, Myhailo Vovk, Marianna Barus, Myhailo Bratenko, Larysa Metelytsia
This paper describes Quantitative Structure-Activity Relationships (QSAR) studies using Artificial Neural Networks (ANN), synthesis and in vitro antitubercular activity of several potent compounds against H37Rv and resistant Mycobacterium tuberculosis (Mtb) strains. Eight QSAR models were built using various types of descriptors with four publicly available structurally diverse datasets, including recent data from PubChem and ChEMBL. The predictive power of the obtained QSAR models was evaluated with a cross-validation procedure, giving a q2=0...
November 8, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27758710/developing-and-evaluating-in-vitro-effect-of-poly-ethylene-glycol-conjugated-curcumin-on-human-cancer-cell-lines
#13
Bui Thanh Tung, Phan Ke Son, Nguyen Thanh Hai
Curcumin has been demonstrated to possess strong cytotoxicity effect against various cancer cell lines. However, curcumin has yet applied as a drug to treat cancer due to low water-solubility in water and bioavailability. The aims of this study are to prepare a new polyethylene glycol (PEG) conjugated curcumin (CUR) and evaluate its antitumor activity in vitro. PEG-CUR was prepared by reaction between curcumin and PEG. PEG-CUR was characterized by 1H NMR, FTIR and DSC analysis. The physicochemical parameters of PEG-CUR such as zeta potential, size distribution, solubility and curcumin content were investigated...
October 18, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27748171/an-evidence-based-review-on-medicinal-value-of-clays-in-traditional-persian-medicine
#14
Ayda Hosseinkhani, Hashem Montaseri, Ammar Hosamo, Mohammad M Zarshenas
The use of earths and clays for medical purposes dates back to antiquity. In recent years, there has been an increasing interest in researches on traditional remedies in the hope of discovering new drug. Iran is an ancient country with a medical backbone acquired from the experiences of ancient Persian scholars, who had made a great contribution to the development of the medical sciences. Many medical and pharmaceutical books by early Persian scientists still exist and may have the potential of leading researchers to new drug discoveries...
October 7, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27719657/genius-in-silico-screening-technology-for-hcv-drug-discovery
#15
Vaishali M Patil, Neeraj Masand, Satya Prakash Gupta
The various reported in silico screening protocols such as molecular docking are associated with various drawbacks as well as benefits. In molecular docking, on interaction with ligand, the protein or receptor molecule gets activated by adopting conformational changes. These conformational changes cannot be utilized to predict the 3D structure of a protein-ligand complex from unbound protein conformations rigid docking and necessitates the demand for understanding protein flexibility. Therefore, efficiency and accuracy of docking should be achieved and various available/developed protocols may be adopted...
October 6, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27697028/advances-in-drug-discovery-impact-of-genomics-and-role-of-analytical-instrumentation
#16
Ambavaram Vijaya Bhaskar Reddy, Zulkifli Yusop, Jafariah Jaafar, Vemula Madhavi, Gajulapalle Madhavi
Drug discovery is a highly intricate, tedious and potentially rewarding approach associated with huge risk. Pharmaceutical companies literally spend millions of dollars to produce a single successful drug. The drug discovery process also needs firm compliance to directions on manufacturing and testing the drug standards before it comes into the market. All these considerations increase the demand to develop advanced approaches in drug discovery. The contributions of advanced technologies including high resolution analytical instruments, 3-D biological printing, next-generation sequencing and bioinformatics have made positive impact on drug discovery & development...
September 30, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27666538/molecular-modeling-and-structural-analysis-of-some-snake-venom-specific-toxin-proteins-and-cognate-non-toxin-proteins-of-other-chordates
#17
Goutam Chandra, Subhamay Panda
Protein three-dimensional structures are very much important in terms of functional and evolutionary context. Present study deals with the evaluation of snake venom constituent cytotoxin, short neurotoxin and related non-toxin proteins of other chordates with reference to structure prediction, validation of the models, distribution of secondary structural elements, hydrophobicity molecular surface analysis, functional annotation and functionally critical binding site identification with the assistance of different bioinformatical tools...
September 23, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27593388/peptides-for-anti-ebolavirus-vaccines
#18
Darja Kanduc
Two main factors can affect the development of ebolavirus immunotherapeutics: the vast peptide commonality between ebolavirus and human proteins, and the high rate of spontaneous mutation of ebolavirus within its human host. Indeed, the viral versus human peptide overlap may represent a relevant source of autoimmune crossreactions following vaccination, while ebolavirus genome mutations can limit and/or nullify a vaccine response. Aiming at defining safe and effective peptide-based vaccines to fight ebola disease, this study analyzed a recently described Ebola virus isolate (Hoenen et al...
September 2, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27538490/domino-reactions-in-drug-design-and-discovery
#19
Shanta Bhar, Mucheli M V Ramana
With reference to challenges in developing varied and exceedingly complex scaffolds expeditiously through atom economy, domino reactions have assumed a significant role in several transformative endeavors towards established pharmaceuticals and new chemical entities across diverse therapeutic classes such as HIV integrase inhibitors, DPP4 [dipeptidyl peptidase IV] inhibitors, GSK-3 (Glycogen Synthase Kinase 3) inhibitors, neoplastic drugs and microtubule antagonists. The very large chemical space of Domino Reactions can be leveraged for the design strategy of drugs and drug-like candidates with leading examples like Indinavir (Crixivan), Trandolapril (Mavik), Biyouyanagin A, endo pyrrolizidinone diastereomer [GSK] and several others...
August 19, 2016: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/27457492/genetic-algorithm-and-self-organizing-maps-for-qspr-study-of-some-n-aryl-derivatives-as-butyrylcholinesterase-inhibitors
#20
Shahin Ahmadi, Soroush Ganji
The data set splitting and feature selection are two fundamental steps in QSPR studies. In this contribution we have studied on the QSPR modeling of 88 N-aryl derivatives as butyrylcholinesterase inhibitors. At first the data set have been divided to the training and test set for external validation of QSPR model using self-organizing maps and random splitting. The random splitting of training subset (80% of data) performed 20 times and the remaining compounds used as external validation subset. The GA-MLR and S-MLR methods have been applied as variable selection methods on 20 random training and SOM sets...
July 25, 2016: Current Drug Discovery Technologies
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