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Current Computer-aided Drug Design

Andrey A Toropov, Alla P Toropova
BACKGROUND: The Monte Carlo method has a wide applying in various scientific researches. For the development of predictive models in a form of the quantitative structure - property / activity relationships (QSPRs/QSARs) the Monte Carlo approach also can be useful. The CORAL software provides the Monte Carlo calculations aimed to build up QSPR/QSAR models for different endpoints. METHODS: Molecular descriptors are a mathematical function of so-called correlation weights of various molecular features...
March 28, 2019: Current Computer-aided Drug Design
Tahmeena Khan, Alfred J Lawrence, Iqbal Azad, Saman Raza, Seema Joshi, Abdul Rahman Khan
BACKGROUND: Computational or in silico studies are undertaken to assess the drug like properties of lead compounds. These studies help in fast prediction of relevant properties. OBJECTIVE: Through this review an effort is made to encapsulate some of the important parameters which should be met by a compound for it to be considered as a potential drug candidate along with an overview of automated softwares which can be used for making various predictions. METHOD AND RESULTS: Drug uptake, its absorption, evacuation and associated hazardous effects are important factors for consideration in drug designing and should be known in early stages of drug development...
March 26, 2019: Current Computer-aided Drug Design
Nevena Zaharieva, Ivan Dimitrov, Darren R Flower, Irini Doytchinova
BACKGROUND: Identifying immunogenic proteins is the first stage in vaccine design and development. VaxiJen is the most widely used and highly cited server for immunogenicity prediction. As the developers of VaxiJen, we are obliged to update and improve it regularly. Here, we present an updated dataset of bacterial immunogens containing 317 experimentally proven immunogenic proteins of bacterial origin, of which 60% have been reported during the last 10 years. METHODS: PubMed was searched for papers containing data for novel immunogenic proteins tested on humans till March 2017...
March 18, 2019: Current Computer-aided Drug Design
Sarvesh Paliwal, Swapnil Sharma, Seema Kesar, Pooja Mishra, Monika Chauhan, Richa Arya, Kirtika Madan, Shagufta Khan
INTRODUCTION: Rho-kinase is an essential downstream target of GTP-binding protein RhoA, and plays a crucial role in the calcium-sensitization pathway. Rho-kinase pathway is critically involved in phosphorylation state of myosin light chain, leading to increased contraction of smooth muscles. Inhibition of this pathway has turned out to be a promising target for several indications such as cardiovascular diseases, glaucoma and inflammatory diseases. METHODS: The present work focuses on a division-based 2D quantitative structure-activity relationship (QSAR) analysis along with a docking study to predict structural features that may be essential for the enhancement of selectivity and potency of the target compounds...
March 7, 2019: Current Computer-aided Drug Design
S J Aditya Rao, C K Ramesh, S Raghavendra, M Paramesha
BACKGROUND: Plant-based drugs provide an outstanding contribution to modern therapeutics, and it is well known that the presence of different phytochemicals is responsible for such pharmacological effects. Carthamus tinctorius L is one such medicinally important plant whose different solvent extracts have been reported with several pharmacological effects like antibacterial, hepatoprotective, and wound healing. The exploration of phytoconstituents from such a medicinally important plant for different pharmacological effects could produce new and effective drugs to treat human diseases...
March 1, 2019: Current Computer-aided Drug Design
Surabhi Pandey, B K Singh
There are over 44 million persons who suffer with Alzheimer's disease (AD) worldwide. Presently only symptomatic treatments are available for AD but there is no existence of cure. The aim of this study is to evaluate the anti-Alzheimer potential of designed AChEI analogues using computer simulation docking studies. AChEIs are the most potential standards for treatment of AD, because they have proven efficacy and among the all therapies donepezil used to treat mild-moderate-severe AD. It possesses lowest adverse effects than any other AChEIs and only once-daily dosing is required for the treatment of AD...
March 1, 2019: Current Computer-aided Drug Design
Daryoush Joudaki, Fatemeh Shafiei
AIM AND OBJECTIVE: QSPR models establish relationships between different types of structural information to their observed properties. In the present study the relationship between the molecular descriptors and quantum properties of cycloalkanes is represented. MATERIALS AND METHODS: Genetic algorithm (GA) and multiple linear regressions (MLR) were successfully developed to predict quantum properties of cycloalkanes. A large number of molecular descriptors were calculated with Dragon software and a subset of calculated descriptors was selected with a genetic algorithm as a feature selection technique...
February 27, 2019: Current Computer-aided Drug Design
Dipak P Mali, Neela M Bhati
OBJECTIVE: To screen the phytochemicals for phosphodiesterase 5A (PDE5A) inhibitory potential and identify lead scaffolds of antihypertensive phytochemicals using in silico docking studies. METHOD: In this perspective, reported 269 antihypertensive phytochemicals were selected. Sildenafil, a PDE5A inhibitor was used as the standard. In silico docking study was carried out to screen and identify the inhibiting potential of the selected phytochemicals against PDE5A enzyme using vLife MDS 4...
February 14, 2019: Current Computer-aided Drug Design
Piotr Kawczak, Leszek Bober, Tomasz Bączek
BACKGROUND: Pharmacological and physicochemical classification of bases' selected analogues of nucleic acids is proposed in the study. OBJECTIVE: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity was used to search the relationships...
February 6, 2019: Current Computer-aided Drug Design
Suraj N Mali, Sudhir Sawant, Hemchandra K Chaudhari, Mustapha C Mandewale
The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1,2,5-thiadiazol-3-yl) oxy) propyl) amino)-2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology involve preparation of 4-morpholino-1,2,5-thiadiazol-3-ol by hydroxylation of 4-(4-chloro-1,2,5-thiadiazol-3-yl) morpholine followed by condensation with 2-(chloromethyl) oxirane to afford 4-(4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol-3-yl) morpholine. Oxirane ring of this compound opened by treating with 2-amino-2-methyl propan-1-ol to afford the target compound TML-Hydroxy...
February 6, 2019: Current Computer-aided Drug Design
Kai-Xiong Qiu, Wen Zhang, Fang Yu, Wei Li, Zhong-Wen Sun, Shu-Qun Zhang, Ya-Juan Chen, Hui-Ding Xie
BACKGROUND: B-RafV600E kinase was identified as an important target in current cancer treatment, and the type ⅡB inhibitors show good qualities in preclinical studies. Therefore, it is very important to discover novel ⅡB inhibitors of B-RafV600E kinase. METHODS: In order to discover novel ⅡB inhibitors of B-RafV600E kinase, a virtual screening against ZINC database was performed by using a combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy (ΔGbind) calculation studies...
January 30, 2019: Current Computer-aided Drug Design
Ammara Akhtar, Anam Amir, Waqar Hussain, Abdul Ghaffar, Nouman Rasool
BACKGROUND: In the past few years, several developments have been made to understand and control the complications and harmful side-effects associated with the disorder diabetes mellitus (DM). Many new steps have been taken in a better understanding of the pathophysiology of the disease. With the advancement in the field of medical sciences, various novel therapies have been developed to efficiently control the pathological effects of diabetes mellitus. Recently, phytochemicals possessing various medicinal properties, have opened up a new vast range of opportunities to design novel therapeutic drugs against diabetes mellitus...
January 30, 2019: Current Computer-aided Drug Design
Eram Shakeel, Rajnish Kumar, Neha Sharma, Salman Akhtar, Mohd Kalim Ahmad Khan, Mohtashim Lohani, Mohd Haris Siddiqui
Regulation of apoptosis via compounds originated from marine organisms signifies a new wave in the field of drug discovery. Marine organisms produced potent compounds as it holds the phenomenal diversity of chemical structures. The main focus of drug development is anticancer therapy. Expertise on manifold activities of compounds helps in the discovery of their derivatives for preclinical and clinical experiment that promotes improved activity of compounds for cancer patients. These marine derived compounds stimulate apoptosis in cancer cells by targeting Bcl-2 and Survivin, which suggested the fact that, instantaneous targeting of these proteins by novel derivatives results in efficacious and selective killing of cancer cells...
January 30, 2019: Current Computer-aided Drug Design
Rahul Balasaheb Aher, Kunal Roy
Tuberculosis, malaria, dengue, chikungunya, leishmaniasis etc. are a large group of neglected tropical diseases that prevail in tropical and subtropical countries, affecting one billion people every year. Minimal funding and grants for research on these scientific problems challenge many researcher to find a different way to reduce the extensive time and cost involved in the drug discovery cycle of these problems. Computer-aided drug design techniques have already been proved successful in discovery of new molecules rationally by reducing the time and cost involved in the development of drugs...
January 30, 2019: Current Computer-aided Drug Design
Ravi Jarapula, Vishnu Nayak Badavath, Shriram Rekulapally, Sarangapani Manda
BACKGROUND: The discovery of clinically relevant EGFR inhibitors for cancer therapy has proven to be a challenging task. To identify novel and potent EGFR inhibitors, the quantitative structure-activity relationship (QSAR) and molecular docking approach became very useful and largely widespread technique for drug design. METHODS: We performed the in vitro cytotoxic activity on HEPG-2 cell line and earlier on MCF-7 and A 549 by using MTT assay method. The development of 3D QSAR model of N1,N4-bis(2-oxoindolin-3-ylidene) succinohydrazides using the stepwise-backward variable methods to generate Multiple Linear Regression method to elucidate the structural properties required for EGFR inhibitory activity and also perform the Molecular Docking studies on EGFR (PDB ID:1M17)...
January 17, 2019: Current Computer-aided Drug Design
Subhash C Basak, Lemont B Kier
No abstract text is available yet for this article.
2019: Current Computer-aided Drug Design
Subhash C Basak
No abstract text is available yet for this article.
2019: Current Computer-aided Drug Design
Javier Pérez-Sianes, Horacio Pérez-Sánchez, Fernando Díaz
BACKGROUND: Automated compound testing is currently the de facto standard method for drug screening, but it has not brought the great increase in the number of new drugs that was expected. Computer- aided compounds search, known as Virtual Screening, has shown the benefits to this field as a complement or even alternative to the robotic drug discovery. There are different methods and approaches to address this problem and most of them are often included in one of the main screening strategies...
2019: Current Computer-aided Drug Design
Saddia Bano, Muhammad Asif Rasheed, Farrukh Jamil, Muhammad Ibrahim, Sumaira Kanwal
INTRODUCTION: Apolipoprotein E4 (ApoE) is a major genetic factor for developing Alzheimer's disease (AD). It plays a vital role in brain to maintain a constant supply of neuronal lipids for rapid and dynamic membrane synthesis. Aggregation of beta amyloid plaques (Aβ) and neurofibrillary tangles in brain are responsible for onset of AD. The current study is designed to predict a drug against over activity of apoE4. 22 natural compounds (marine, microorganism and plant derivative) were used in current study...
2019: Current Computer-aided Drug Design
Naveen Dhingra, Anand Kar, Rajesh Sharma
BACKGROUND: Microtubules are dynamic filamentous cytoskeletal structures which play several key roles in cell proliferation and trafficking .They are supposed to contribute in the development of important therapeutic targeting tumor cells. Chalcones are important group of natural compounds abundantly found in fruits & vegetables that are known to possess anticancer activity. Now we have used QSAR and docking studies to understand the structural requirement of chalcones for understanding the mechanism of microtubule polymerization inhibition...
December 20, 2018: Current Computer-aided Drug Design
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