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      Design and synthesis of thiazolidine-2,4-diones hybrids with 1,2-dihydroquinolones and 2-oxindoles as potential VEGFR-2 inhibitors: in-vitro anticancer evaluation and in-silico studies

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          Abstract

          A thiazolidine-2,4-dione nucleus was molecularly hybridised with the effective antitumor moieties; 2-oxo-1,2-dihydroquinoline and 2-oxoindoline to obtain new hybrids with potential activity against VEGFR-2. The cytotoxic effects of the synthesised derivatives against Caco-2, HepG-2, and MDA-MB-231 cell lines were investigated. Compound 12a was found to be the most potent candidate against the investigated cell lines with IC 50 values of 2, 10, and 40 µM, respectively. Furthermore, the synthesised derivatives were tested in vitro for their VEGFR-2 inhibitory activity showing strong inhibition. Moreover, an in vitro viability study against Vero non-cancerous cell line was investigated and the results reflected a high safety profile of all tested compounds. Compound 12a was further investigated for its apoptotic behaviour by assessing the gene expression of four genes (Bcl2, Bcl-xl, TGF, and Survivin). Molecular dynamic simulations authenticated the high affinity, accurate binding, and perfect dynamics of compound 12a against VEGFR-2.

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          Rapid colorimetric assay for cellular growth and survival: Application to proliferation and cytotoxicity assays

          Tim R. Mosmann (1983)
          A tetrazolium salt has been used to develop a quantitative colorimetric assay for mammalian cell survival and proliferation. The assay detects living, but not dead cells and the signal generated is dependent on the degree of activation of the cells. This method can therefore be used to measure cytotoxicity, proliferation or activation. The results can be read on a multiwell scanning spectrophotometer (ELISA reader) and show a high degree of precision. No washing steps are used in the assay. The main advantages of the colorimetric assay are its rapidity and precision, and the lack of any radioisotope. We have used the assay to measure proliferative lymphokines, mitogen stimulations and complement-mediated lysis.
          Article 0 comments Cited 3316 times – based on 0 reviews     Review now
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            CHARMM-GUI: a web-based graphical user interface for CHARMM.

            Sunhwan Jo, Taehoon Kim, Vidyashankara G. Iyer … (2008)
            CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-gui.org, has been developed to provide a web-based graphical user interface to generate various input files and molecular systems to facilitate and standardize the usage of common and advanced simulation techniques in CHARMM. The web environment provides an ideal platform to build and validate a molecular model system in an interactive fashion such that, if a problem is found through visual inspection, one can go back to the previous setup and regenerate the whole system again. In this article, we describe the currently available functional modules of CHARMM-GUI Input Generator that form a basis for the advanced simulation techniques. Future directions of the CHARMM-GUI development project are also discussed briefly together with other features in the CHARMM-GUI website, such as Archive and Movie Gallery. 2008 Wiley Periodicals, Inc.
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              Scalable molecular dynamics with NAMD.

              James Phillips, Rosemary Braun, Wei Wang … (2005)
              NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on low-cost commodity clusters, and also runs on individual desktop and laptop computers. NAMD works with AMBER and CHARMM potential functions, parameters, and file formats. This article, directed to novices as well as experts, first introduces concepts and methods used in the NAMD program, describing the classical molecular dynamics force field, equations of motion, and integration methods along with the efficient electrostatics evaluation algorithms employed and temperature and pressure controls used. Features for steering the simulation across barriers and for calculating both alchemical and conformational free energy differences are presented. The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outlined. The factors affecting the serial and parallel performance of a simulation are discussed. Finally, typical NAMD use is illustrated with representative applications to a small, a medium, and a large biomolecular system, highlighting particular features of NAMD, for example, the Tcl scripting language. The article also provides a list of the key features of NAMD and discusses the benefits of combining NAMD with the molecular graphics/sequence analysis software VMD and the grid computing/collaboratory software BioCoRE. NAMD is distributed free of charge with source code at www.ks.uiuc.edu. (c) 2005 Wiley Periodicals, Inc.
              Article 0 comments Cited 1624 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (nlm-ta): J Enzyme Inhib Med Chem
                Journal ID (iso-abbrev): J Enzyme Inhib Med Chem
                Title: Journal of Enzyme Inhibition and Medicinal Chemistry
                Publisher: Taylor & Francis
                ISSN (Print): 1475-6366
                ISSN (Electronic): 1475-6374
                Publication date (Electronic, pub): 8 July 2022
                Publication date (Electronic, collection): 2022
                Publication date PMC-release: 8 July 2022
                Volume: 37
                Issue: 1
                Pages: 1903-1917
                Affiliations
                [a ]Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University , Cairo, Egypt
                [b ]Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Kafrelsheikh University , Kafrelsheikh, Egypt
                [c ]School of Biotechnology, Badr University in Cairo , Badr City, Cairo, Egypt
                [d ]Biopharmaceutical Products Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications (SRTA-City) , Alexandria, Egypt
                [e ]Nucleic Acids Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications (SRTA-City) , Alexandria, Egypt
                [f ]Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University , Riyadh, Saudi Arabia
                [g ]Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University , Riyadh, Saudi Arabia
                [h ]Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University , Cairo, Egypt
                Author notes

                Supplemental data for this article is available online at https://doi.org/10.1080/10.1080/14756366.2022.2085693.

                CONTACT Ibrahim H. Eissa Ibrahimeissa@ 123456azhar.edu.eg Pharmaceutical Medicinal Chemistry Department, Faculty of Pharmacy (Boys), Al-Azhar University , Cairo 11884, Egypt
                Ahmed M. Metwaly ametwaly@ 123456azhar.edu.eg Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University , Cairo 11884, Egypt.
                Author information
                https://orcid.org/0000-0003-4497-5013
                https://orcid.org/0000-0002-6955-2263
                Article
                Publisher ID: 2085693
                DOI: 10.1080/14756366.2022.2085693
                PMC ID: 9272924
                PubMed ID: 35801403
                SO-VID: 2fea59c5-e4cb-4ee6-aecc-7c8bf8b6eb2d
                Copyright © © 2022 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
                License:

                This is an Open Access article distributed under the terms of the Creative Commons Attribution License ( http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

                History
                Page count
                Figures: 10, Tables: 5, Pages: 15, Words: 8806
                Categories
                Subject: Research Article
                Subject: Research Paper

                ScienceOpen disciplines: Pharmaceutical chemistry
                Keywords: apoptosis,anticancer,vegfr-2 inhibitors,2-oxo-1,2-dihydroquinoline,thiazolidine-2,4-dione,2-oxoindoline
                Data availability:
                ScienceOpen disciplines: Pharmaceutical chemistry
                Keywords: apoptosis, anticancer, vegfr-2 inhibitors, 2-oxo-1,2-dihydroquinoline, thiazolidine-2,4-dione, 2-oxoindoline

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