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      In silico analysis of angiotensin-converting enzyme inhibitory compounds obtained from soybean [ Glycine max (L.) Merr.]


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          Cardiovascular diseases (CVDs) are one of the major reasons for deaths globally. The renin–angiotensin–aldosterone system (RAAS) regulates body hypertension and fluid balance which causes CVD. Angiotensin-converting enzyme I (ACE I) is the central Zn-metallopeptidase component of the RAAS playing a crucial role in maintaining homeostasis of the cardiovascular system. The available drugs to treat CVD have many side effects, and thus, there is a need to explore phytocompounds and peptides to be utilized as alternative therapies. Soybean is a unique legume cum oilseed crop with an enriched source of proteins. Soybean extracts serve as a primary ingredient in many drug formulations against diabetes, obesity, and spinal cord-related disorders. Soy proteins and their products act against ACE I which may provide a new scope for the identification of potential scaffolds that can help in the design of safer and natural cardiovascular therapies. In this study, the molecular basis for selective inhibition of 34 soy phytomolecules (especially of beta-sitosterol, soyasaponin I, soyasaponin II, soyasaponin II methyl ester, dehydrosoyasaponin I, and phytic acid) was evaluated using in silico molecular docking approaches and dynamic simulations. Our results indicate that amongst the compounds, beta-sitosterol exhibited a potential inhibitory action against ACE I.

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          UCSF Chimera--a visualization system for exploratory research and analysis.

          The design, implementation, and capabilities of an extensible visualization system, UCSF Chimera, are discussed. Chimera is segmented into a core that provides basic services and visualization, and extensions that provide most higher level functionality. This architecture ensures that the extension mechanism satisfies the demands of outside developers who wish to incorporate new features. Two unusual extensions are presented: Multiscale, which adds the ability to visualize large-scale molecular assemblies such as viral coats, and Collaboratory, which allows researchers to share a Chimera session interactively despite being at separate locales. Other extensions include Multalign Viewer, for showing multiple sequence alignments and associated structures; ViewDock, for screening docked ligand orientations; Movie, for replaying molecular dynamics trajectories; and Volume Viewer, for display and analysis of volumetric data. A discussion of the usage of Chimera in real-world situations is given, along with anticipated future directions. Chimera includes full user documentation, is free to academic and nonprofit users, and is available for Microsoft Windows, Linux, Apple Mac OS X, SGI IRIX, and HP Tru64 Unix from http://www.cgl.ucsf.edu/chimera/. Copyright 2004 Wiley Periodicals, Inc.
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            AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.

            AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously developed in our lab (AutoDock 4), while also significantly improving the accuracy of the binding mode predictions, judging by our tests on the training set used in AutoDock 4 development. Further speed-up is achieved from parallelism, by using multithreading on multicore machines. AutoDock Vina automatically calculates the grid maps and clusters the results in a way transparent to the user. Copyright 2009 Wiley Periodicals, Inc.
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              AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.

              We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand-protein complexes and a cross-docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid-based docking method and a modification of the flexible sidechain technique. (c) 2009 Wiley Periodicals, Inc.

                Author and article information

                Front Physiol
                Front Physiol
                Front. Physiol.
                Frontiers in Physiology
                Frontiers Media S.A.
                31 May 2023
                : 14
                : 1172684
                [1] 1 Division of Genetics , ICAR-Indian Agricultural Research Institute (IARI) , Pusa Campus , New Delhi, India
                [2] 2 School of Biological Sciences , Universiti Sains Malaysia (USM) , Georgetown, Penang, Malaysia
                [3] 3 Department of Biosciences , Jamia Millia Islamia , New Delhi, Delhi, India
                [4] 4 Department of Botany , Deshbandhu College , University of Delhi , New Delhi, India
                [5] 5 Department of Botany , Maitreyi College , University of Delhi , New Delhi, India
                [6] 6 Department of Botany , Hansraj College , University of Delhi , New Delhi, India
                [7] 7 Faculty of Agricultural Sciences, Institute of Applied Sciences and Humanities, GLA University , Mathura, Uttar Pradesh, India
                [8] 8 ICAR- National Institute for Biotechnology , New Delhi, India
                [9] 9 Department of Botany, Institute of Science, Banaras Hindu University (BHU) , Varanasi, Uttar Pradesh, India
                [10] 10 School of Biotechnology , Institute of Science , Banaras Hindu University (BHU) , Varanasi, Uttar Pradesh, India
                [11] 11 Division of Genetics, Indian Council of Agricultural Research (ICAR)-Indian Agricultural Research Institute (IARI), Regional Research Centre , Dharwad, Karnataka, India
                [12] 12 Department of Botany, Sri Venkateswara College, University of Delhi , New Delhi, India
                [13] 13 Chemical Centre Biology (CCB) , Universiti Sains Malaysia (USM) , Bayan Lepas, Penang, Malaysia
                [14] 14 Institute of Nano Optoelectronics Research and Technology , Universiti Sains Malaysia (USM) , Bayan Lepas, Penang, Malaysia
                [15] 15 Department of Pharmaceutical Chemistry , Faculty of Pharmacy , Future University in Egypt , Cairo, Egypt
                Author notes

                Edited by: Grazia Tamma, University of Bari Aldo Moro, Italy

                Reviewed by: Giusy Rita Caponio, University of Bari Aldo Moro, Italy

                Mariangela Centrone, University of Bari Aldo Moro, Italy

                Zhipeng Yu, Hainan University, China

                *Correspondence: Iten M. Fawzy, Iten.mamdouh@ 123456fue.edu.eg ; Ambika Rajendran, rambikarajendran@ 123456gmail.com
                [ † ]

                ORCID: Ayyagari Ramlal, orcid.org/0000-0002-1093-9877; Aparna Nautiyal, orcid.org/0000-0002-4731-1581; Ambika Rajendran, orcid.org/0000-0002-2223-9309

                Copyright © 2023 Ramlal, Bhat, Nautiyal, Baweja, Mehta, Kumar, Tripathi, Mahto, Saini, Mallikarjuna, Saluja, Lal, Subramaniam, Fawzy and Rajendran.

                This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

                : 23 February 2023
                : 02 May 2023
                Brief Research Report
                Custom metadata
                Renal Physiology and Pathophysiology

                Anatomy & Physiology
                angiotensin-converting enzyme i,beta-sitosterol,cardiovascular diseases,natural drugs,renin–angiotensin–aldosterone system,phytocompounds,phytic acid,soybean


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