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Current Drug Discovery Technologies

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
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
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
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
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
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
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
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
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
Farid Niknam, Amir Azadi, Alireza Barzegar, Nader Tanideh, Pouya Faridi, Mohammad M Zarshenas
INTRODUCTION: Persian or Russian olive (Elaeagnus angustifolia L.) -From the family Elaeagnaceae- is a nitrogen-fixing thorny shrub with extensively applied for pain alleviation, rheumatoid arthritis, osteoarthritis, gastrointestinal upset, fever and asthma in traditional medicine. OBJECTIVE: The current review has attempted to draw together a concise overview over phytochemistry and pharmacologic properties of this plant via published data. METHODOLOGY: Accordingly, published English literatures on "Elaeagnus angustifolia" were gathered from popular databases such as PubMed, Scopus, Web of Science and Science direct up to March, 2016...
September 5, 2016: Current Drug Discovery Technologies
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
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
Ali Hafez El-Far, Faried A Badria, Hazem Mohammed Shaheen
Costus speciosus is native to South East Asia, especially found in India, Srilanka, Indonesia and Malaysia. C. speciosus have numerous therapeutic potentials against a wide variety of complains. The therapeutic properties of C. speciosus are attributed to the presence of various ingredients such as alkaloids, flavonoids, glycosides, phenols, saponins, sterols and sesquiterpenes. This review presented the past, present, and the future status of C. speciosus active ingredients to propose a future use as a potential anticancer agent...
August 2, 2016: Current Drug Discovery Technologies
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
Jomon Sebastian
Hyperglycaemia in diabetic patients causes diverse range of complications and the earliest among them is diabetic cataract. The role of aldose reductase, the key enzyme in polyol pathway, is well known in the genesis of cataract in chronic diabetic patients. Controlling of sorbitol flux into lens epithelial cells through aldose reductase inhibitors is an important treatment strategy. Due to the side-effects of many drugs so far developed, the development of aldose reductase inhibitors from natural sources has gained considerable attention...
June 30, 2016: Current Drug Discovery Technologies
Samuel Mang, Hannes Bucher, Peter Nickolaus
The scintillation proximity assay (SPA) technology has been widely used to establish high throughput screens (HTS) for a range of targets in the pharmaceutical industry. PDE12 (aka. 2´-phosphodiesterase) has been published to participate in the degradation of oligoadenylates that are involved in the establishment of an antiviral state via the activation of ribonuclease L (RNAse-L). Degradation of oligoadenylates by PDE12 terminates these antiviral activities, leading to decreased resistance of cells for a variety of viral pathogens...
June 22, 2016: Current Drug Discovery Technologies
Nazanin Arjomand Fard, Nakisa Tabrizian, Reza Mirzaei, Farzaneh Tofighi Zavareh, Abbas Mirshafiey, Nasrin Motamed
: The study's background and aim: In this investigation the safety property of M2000 (β-D-mannuronic acid) on differentiation, maturation and function of dendritic cells, was determined. β-D-mannuronic acid, as a novel immunosuppressive and anti-inflammatory agent, has been tested in various experimental models. In addition, DC-based immunosuppressive drugs can suppress the progression of autoimmune diseases, although, their notable side effects in increasing the risk of infectious diseases and cancers should be considered...
June 21, 2016: Current Drug Discovery Technologies
Suko Hardjono, Siswandono Siswodihardjo, Purwanto Pramono, Win Darmanto
Drug development is originally carried out on a trial and error basis and it is cost-prohibitive. To minimize the trial and error risks, drug design is needed. One of the compound development processes to get a new drug is by designing a structure modification of the mother compound whose activities are recognized. A substitution of the mother compounds alters the physicochemical properties: lipophilic, electronic and steric properties. In Indonesia, one of medical treatments to cure cancer is through chemotherapy and hydroxyurea...
2016: Current Drug Discovery Technologies
Akash Verma, Akhil Chopra, Yeo W Lee, Lavina D Bharwani, Atasha B Asmat, Dokeu B A Aneez, Fazuludeen A Akbar, Albert Y H Lim, Sanjay H Chotirmall, John Abisheganaden
BACKGROUND AND OBJECTIVE: Epidermal Growth Factor Receptor-Tyrosine Kinase Inhibitors (EGFR-TKIs) are effective against lung adenocarcinoma. However, limited data is available assessing the effectiveness of EGFR-TKI use in preventing re-accumulation of MPE. To our knowledge, there is no literature on comparison of talc pleurodesis with EGFR-TKIs alone on re-accumulation of MPE in Asian population. We investigated if EGFR-TKI therapy for advanced lung adenocarcinoma with malignant pleural effusion (MPE) is also successful in preventing pleural fluid re-accumulation following initial drainage...
2016: Current Drug Discovery Technologies
Soliman Mohammadi Samani, Mahmoodreza Moein, Peyman Petramfar, Mohammad M Zarshenas
INTRODUCTION: Herbal medicines have been used for different illnesses. However, standardization of these medicaments should be done before introducing for treatment purposes. Ajwain an essential oil, is traditionally used for neuropathic pain. OBJECTIVE: To develop and assess a gas chromatographic-based method for the quantification of thymol in Ajwain essential oil, current work was performed. METHODOLOGY: Both pure thymol and Ajwain creams were prepared and subjected to hydrodistillation method under temperature-controlled procedure to re-extract the applied essential oil and pure thymol...
2016: Current Drug Discovery Technologies
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