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monosaccharides
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Artificial neural network aided estimation of the electrochemical signals of monosaccharides on gold electrode
, Article Carbohydrate Research ; Volume 343, Issue 8 , 2008 , Pages 1359-1365 ; 00086215 (ISSN) ; Sadeghpour Dilmaghani, A ; Sharif University of Technology
2008
Abstract
Artificial neural networks were used to predict the oxidation peaks potentials of 7 monosaccharides under linear sweep voltammetry regime. Two sets of descriptors, one based on molecular properties calculated through DFT and another based on simple geometric distributions of hydroxyl groups and asymmetric carbon atoms along molecular chains, were employed to introduce the molecules to networks. Relatively, simple networks of (3,3,1) and (3,3,3,1) structures with the number of epochs not exceeding 15 through training process were capable of correctly predicting the peaks positions with R values in the range of 0.97-0.99. © 2008 Elsevier Ltd. All rights reserved
In silico design of novel anticancer drugs with amino acid and carbohydrate building blocks to inhibit PIM kinases
, Article Molecular Simulation ; Volume 48, Issue 6 , 2022 , Pages 526-540 ; 08927022 (ISSN) ; Fattahi, A ; Sharif University of Technology
Taylor and Francis Ltd
2022
Abstract
PIM-1 is a serine-threonine kinase mainly expressed in tissues like the Thymus, spleen, bone marrow, and liver. Overexpression of PIM kinases occurs in various types of human tumours, such as lymphomas, prostate cancer, and oral cancer. As a result, the design of drugs to inhibit PIM-1 in cancerous cells has attracted much attention in recent years. This study aimed to design the alternative inhibitors for PIM-1 kinase, which are based on carbohydrates and amino acids and are expected to be non-toxic with the same chemotherapeutic effects as the traditional known anticancer drugs. The combinatorial use of quantum mechanics (QM) and molecular dynamic simulation (MD) has enabled us to...
Green products from herbal medicine wastes by subcritical water treatment
, Article Journal of Hazardous Materials ; Volume 424 , 2022 ; 03043894 (ISSN) ; Tavakoli, O ; Sarkhanpour, R ; Sajadi, S. M ; Zarrintaj, P ; Rabiee, N ; Akhavan, O ; Lima, E. C ; Saeb, M. R ; Sharif University of Technology
Elsevier B.V
2022
Abstract
Herbal medicine wastes (HMWs) are byproducts of medicine factories, which are mainly landfilled for their environmental problems. Only bearing in mind the contamination and concerns caused by the COVID-19 pandemic and environmental emissions, the worth of herbal medicine wastes management and conversion to green products can be understood. In this work, subcritical water treatment was carried out batch-wise in a stainless tube reactor in the pressure range of 0.792–30.0 MPa, varying the temperature (127–327 °C) and time (1–60 min) of extraction. This resulted in new and green material sources, including organic acids, amino acids, and sugars. Amazingly, at very low extraction times (below 5...