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  1. Article ; Online: Application of Data Mining Algorithm to Investigate the Effect of Intelligent Transportation Systems on Road Accidents Reduction by Decision Tree

    Mohammad Mehdi Khabiri / Fatemeh Matin Ghahfarokhi / Sara Sarfaraz / Hasan Mohammadi Anaie

    Communications, Vol 24, Iss 2, Pp F36-F

    2022  Volume 45

    Abstract: Due to the large amount of available data in this study, authors have utilized data mining algorithms, especially the decision tree, to process these data and obtain the information, which would result in increasing road safety, determining the causes ... ...

    Abstract Due to the large amount of available data in this study, authors have utilized data mining algorithms, especially the decision tree, to process these data and obtain the information, which would result in increasing road safety, determining the causes affecting it and patterns leading to traffic accidents. The effective use of this tool and its role in controlling the number of driving accidents is the subject of this study with the help of data mining algorithms. The results show that the increase in the number of roadside assistances to more than 41; number of driving accidents (fatally injured) is not significantly different, hence one of the proposed strategies for intelligent relay stations and its organization with the intelligent transportation tool is available. The intelligent transportation system utilities comprise of monitoring, guidance and enforcement tools, plus service tools such as rescue, driver assistant and road improvement.
    Keywords data mining algorithm ; intelligent transportation systems (its) ; driving accidents ; road safety ; decision tree ; Transportation and communications ; HE1-9990 ; Science ; Q ; Transportation engineering ; TA1001-1280
    Subject code 380
    Language English
    Publishing date 2022-04-01T00:00:00Z
    Publisher University of Žilina
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Repurposing FIASMAs against Acid Sphingomyelinase for COVID-19

    Aliza Naz / Sumbul Asif / Khairiah Mubarak Alwutayd / Sara Sarfaraz / Sumra Wajid Abbasi / Asim Abbasi / Abdulkareem M. Alenazi / Mohamed E. Hasan

    Molecules, Vol 28, Iss 2989, p

    A Computational Molecular Docking and Dynamic Simulation Approach

    2023  Volume 2989

    Abstract: Over the past few years, COVID-19 has caused widespread suffering worldwide. There is great research potential in this domain and it is also necessary. The main objective of this study was to identify potential inhibitors against acid sphingomyelinase ( ... ...

    Abstract Over the past few years, COVID-19 has caused widespread suffering worldwide. There is great research potential in this domain and it is also necessary. The main objective of this study was to identify potential inhibitors against acid sphingomyelinase (ASM) in order to prevent coronavirus infection. Experimental studies revealed that SARS-CoV-2 causes activation of the acid sphingomyelinase/ceramide pathway, which in turn facilitates the viral entry into the cells. The objective was to inhibit acid sphingomyelinase activity in order to prevent the cells from SARS-CoV-2 infection. Previous studies have reported functional inhibitors against ASM (FIASMAs). These inhibitors can be exploited to block the entry of SARS-CoV-2 into the cells. To achieve our objective, a drug library containing 257 functional inhibitors of ASM was constructed. Computational molecular docking was applied to dock the library against the target protein (PDB: 5I81). The potential binding site of the target protein was identified through structural alignment with the known binding pocket of a protein with a similar function. AutoDock Vina was used to carry out the docking steps. The docking results were analyzed and the inhibitors were screened based on their binding affinity scores and ADME properties. Among the 257 functional inhibitors, Dutasteride, Cepharanthine, and Zafirlukast presented the lowest binding affinity scores of −9.7, −9.6, and −9.5 kcal/mol, respectively. Furthermore, computational ADME analysis of these results revealed Cepharanthine and Zafirlukast to have non-toxic properties. To further validate these findings, the top two inhibitors in complex with the target protein were subjected to molecular dynamic simulations at 100 ns. The molecular interactions and stability of these compounds revealed that these inhibitors could be a promising tool for inhibiting SARS-CoV-2 infection.
    Keywords SARS-CoV-2 ; acid sphingomyelinase (ASM) ; functional inhibitors ; molecular docking ; molecular dynamics ; COVID-19 ; Organic chemistry ; QD241-441
    Subject code 540 ; 500
    Language English
    Publishing date 2023-03-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article: Comparative modeling and virtual screening for the identification of novel inhibitors for myo-inositol-1-phosphate synthase

    Azam, Syed Sikander / Asma Abro / Sara Sarfaraz

    Molecular biology reports. 2014 Aug., v. 41, no. 8

    2014  

    Abstract: Myo-inositol-1-phosphate (MIP) synthase is a key enzyme in the myo-inositol biosynthesis pathway. Disruption of the inositol signaling pathway is associated with bipolar disorders. Previous work suggested that MIP synthase could be an attractive target ... ...

    Abstract Myo-inositol-1-phosphate (MIP) synthase is a key enzyme in the myo-inositol biosynthesis pathway. Disruption of the inositol signaling pathway is associated with bipolar disorders. Previous work suggested that MIP synthase could be an attractive target for the development of anti-bipolar drugs. Inhibition of this enzyme could possibly help in reducing the risk of a disease in patients. With this objective, three dimensional structure of the protein was modeled followed by the active site prediction. For the first time, computational studies were carried out to obtain structural insights into the interactive behavior of this enzyme with ligands. Virtual screening was carried out using FILTER, ROCS and EON modules of the OpenEye scientific software. Natural products from the ZINC database were used for the screening process. Resulting compounds were docked into active site of the target protein using FRED (Fast Rigid Exhaustive Docking) and GOLD (Genetic Optimization for Ligand Docking) docking programs. The analysis indicated extensive hydrogen bonding network and hydrophobic interactions which play a significant role in ligand binding. Four compounds are shortlisted and their binding assay analysis is underway.
    Keywords bioinformatics ; biosynthesis ; computer software ; databases ; drugs ; enzyme inhibition ; hydrogen bonding ; hydrophobic bonding ; inositol-3-phosphate synthase ; models ; myo-inositol ; patients ; prediction ; protein structure ; risk ; screening ; signal transduction
    Language English
    Dates of publication 2014-08
    Size p. 5039-5052.
    Publishing place Springer Netherlands
    Document type Article
    ZDB-ID 186544-4
    ISSN 1573-4978 ; 0301-4851
    ISSN (online) 1573-4978
    ISSN 0301-4851
    DOI 10.1007/s11033-014-3370-8
    Database NAL-Catalogue (AGRICOLA)

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