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	<title>Computational Design of Nanobody Binding to Cortisol to Improve Their Binding Affinity Using Molecular Docking and Molecular Dynamics Simulations | Baroroh | Indonesian Journal of Chemistry</title>
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	<meta name="description" content="Computational Design of Nanobody Binding to Cortisol to Improve Their Binding Affinity Using Molecular Docking and Molecular Dynamics Simulations" />
			<meta name="keywords" content="nanobody; cortisol; molecular dynamics simulations; molecular docking" />
	
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	<meta name="DC.Creator.PersonalName" content="Umi Baroroh"/>
	<meta name="DC.Creator.PersonalName" content="Nur Asni Setiani"/>
	<meta name="DC.Creator.PersonalName" content="Irma Mardiah"/>
	<meta name="DC.Creator.PersonalName" content="Dewi Astriany"/>
	<meta name="DC.Creator.PersonalName" content="Muhammad Yusuf"/>
	<meta name="DC.Date.created" scheme="ISO8601" content="2022-03-03"/>
	<meta name="DC.Date.dateSubmitted" scheme="ISO8601" content="2021-12-23"/>
	<meta name="DC.Date.issued" scheme="ISO8601" content="2022-04-10"/>
	<meta name="DC.Date.modified" scheme="ISO8601" content="2022-04-13"/>
	<meta name="DC.Description" xml:lang="en" content=" Currently, nanobody binding cortisol has been deposited in the database. Unfortunately, the affinity is still in micromolar order. Substituting hydrophobic residues in the binding pocket and utilizing CDR2 and CDR3 is the strategy to improve the affinity. A single and double substitution at positions 53 and 101 have been introduced to the nanobody structure through molecular modeling. The affinity toward cortisol was evaluated using molecular docking to get the binding pose. The highest binding energy pose was used as the initial coordinate to analyze further using 100 ns molecular dynamics simulations. The binding affinities calculated by MMGBSA showed that MT3, MT5, and MT6 have better binding affinity than WT. In contrast, the ligand movement through MD simulations reveals that MT1, MT3, and MT5 are relatively stable. Hence, docking and MD simulations showed that MT3 is the best mutant than others. This mutant is substituting the threonine to isoleucine at position 53. New hydrophobic interactions occurred and caused the increase of binding. Eventually, this study provides valuable structural information to improve the binding affinity of nanobody binding cortisol for further development of this molecule to antibody-based biosensor design.    "/>
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	<meta name="DC.Source.ISSN" content="2460-1578"/>
	<meta name="DC.Source.Issue" content="2"/>	<meta name="DC.Source.URI" content="https://jurnal.ugm.ac.id/ijc"/>
	<meta name="DC.Source.Volume" content="22"/>						<meta name="DC.Subject" xml:lang="en" content="nanobody"/>
								<meta name="DC.Subject" xml:lang="en" content="cortisol"/>
								<meta name="DC.Subject" xml:lang="en" content="molecular dynamics simulations"/>
								<meta name="DC.Subject" xml:lang="en" content="molecular docking"/>
				<meta name="DC.Title" content="Computational Design of Nanobody Binding to Cortisol to Improve Their Binding Affinity Using Molecular Docking and Molecular Dynamics Simulations"/>
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	<meta name="citation_journal_title" content="Indonesian Journal of Chemistry"/>
	<meta name="citation_issn" content="2460-1578"/>
        <meta name="citation_author" content="Umi Baroroh"/>
        <meta name="citation_author_institution" content="Department of Biotechnology Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia"/>
        <meta name="citation_author" content="Nur Asni Setiani"/>
        <meta name="citation_author_institution" content="Department of Biotechnology Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia"/>
        <meta name="citation_author" content="Irma Mardiah"/>
        <meta name="citation_author_institution" content="Department of Biotechnology Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia"/>
        <meta name="citation_author" content="Dewi Astriany"/>
        <meta name="citation_author_institution" content="Department of Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia"/>
        <meta name="citation_author" content="Muhammad Yusuf"/>
        <meta name="citation_author_institution" content="Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Sumedang, 45363, West Java, Indonesia
Research Center for Molecular Biotechnology and Bioinformatics, Jl. Singaperbangsa No. 2, Bandung 40133, West Java, Indonesia"/>
<meta name="citation_title" content="Computational Design of Nanobody Binding to Cortisol to Improve Their Binding Affinity Using Molecular Docking and Molecular Dynamics Simulations"/>

	<meta name="citation_date" content="2022/03/03"/>

	<meta name="citation_volume" content="22"/>
	<meta name="citation_issue" content="2"/>

			<meta name="citation_firstpage" content="515"/>
				<meta name="citation_lastpage" content="525"/>
							<meta name="citation_abstract_html_url" content="https://jurnal.ugm.ac.id/ijc/article/view/71480"/>
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						<meta name="citation_keywords" xml:lang="en" content="nanobody"/>
								<meta name="citation_keywords" xml:lang="en" content="cortisol"/>
								<meta name="citation_keywords" xml:lang="en" content="molecular dynamics simulations"/>
								<meta name="citation_keywords" xml:lang="en" content="molecular docking"/>
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		<em>Umi Baroroh <br />
                <img src="https://jurnal.ugm.ac.id/plugins/blocks/readingTools/icons/emailArticle.png" class="articleToolIcon" alt=""/>* Corresponding Author</em>
		<a href="http://orcid.org/0000-0003-2011-7161" target="_blank" class="orcid"><img src="https://jurnal.ugm.ac.id/plugins/blocks/authorBios/orcid.png" alt="orcid" /></a>		<br /><a href="https://scholar.google.com/citations?user=QdGancUAAAAJ&hl=en">https://scholar.google.com/citations?user=QdGancUAAAAJ&amp;hl=en</a><br />				<br />Department of Biotechnology Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia		<br />Indonesia	</p>

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		<em>Nur Asni Setiani</em>
								<br />Department of Biotechnology Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia		<br />Indonesia	</p>

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		<em>Irma Mardiah</em>
								<br />Department of Biotechnology Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia		<br />Indonesia	</p>

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		<em>Dewi Astriany</em>
								<br />Department of Pharmacy, Indonesian School of Pharmacy, Bandung, 40266, West Java, Indonesia			</p>

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		<em>Muhammad Yusuf</em>
		<a href="http://orcid.org/0000-0003-1627-1553" target="_blank" class="orcid"><img src="https://jurnal.ugm.ac.id/plugins/blocks/authorBios/orcid.png" alt="orcid" /></a>						<br />Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Sumedang, 45363, West Java, Indonesia
Research Center for Molecular Biotechnology and Bioinformatics, Jl. Singaperbangsa No. 2, Bandung 40133, West Java, Indonesia		<br />Indonesia	</p>

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<h4> </h4><hr /><p>Indonesian Journal of Chemistry (ISSN <a href="https://issn.brin.go.id/terbit/detail/1180429766" target="_blank">1411-9420</a> /<em>e</em>-ISSN <a href="https://issn.brin.go.id/terbit/detail/1432796586">2460-1578</a>) - Chemistry Department, Universitas Gadjah Mada, Indonesia.</p><a title="Web Analytics" href="http://statcounter.com/" target="_blank"><img src="https://c.statcounter.com/11261799/0/87d9b6a2/0/" alt="Web
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