Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence

Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, fi...

Full description

Saved in:
Bibliographic Details
Published in:Journal of biomolecular structure & dynamics 2023-08, Vol.41 (12), p.5399-5417
Main Authors: Dhivya, L. S., Sarvesh, Sabarathinam, S., Ankul Singh
Format: Article
Language:English
Subjects:
Chalcones
InhA
molecular modelling
Mycobacterium tuberculosis
toxicity
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03
cites cdi_FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03
container_end_page 5417
container_issue 12
container_start_page 5399
container_title Journal of biomolecular structure & dynamics
container_volume 41
creator Dhivya, L. S.
Sarvesh, Sabarathinam
S., Ankul Singh
description Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, five of which were synthesized, and their inhibitory effects against Mtb were studied. The discovery of new powerful inhibitors with IC 50 values in the sub-micro molar range resulted from the development of structure-activity relationships (SAR). The goal of the molecular modelling studies was to uncover the most important structural criteria underpinning the binding affinity and selectivity of this class of inhibitors as possible anti-TB drugs. Because of their great efficacy and selectivity, our developed nitro and benzyloxy substituted Chalcones compounds appear to be promising anti-TB therapies. Communicated by Ramaswamy H. Sarma
doi_str_mv 10.1080/07391102.2022.2086922
format article
fullrecord <record><control><sourceid>pubmed_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1080_07391102_2022_2086922</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>35751128</sourcerecordid><originalsourceid>FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03</originalsourceid><addsrcrecordid>eNp9kMtu1TAQhi1ERQ-FRwB5SRcpvsS5sKI6KlCpFRtYR5PJhGPk2Ee2U5TH4U2b6LQs2czM4vv_kT7G3klxJUUjPopat1IKdaWE2kZTtUq9YDtpdFMIZcqXbLcxxQads9cp_RZCSVnLV-xcm9pIqZod-3vrD7a32QbPw8jvFww9YKZo54nnuaeIswvJJr6C1_zDjQ-LKwAXxxFitBT5MYZM1vNIw4wZEl3yfuFp8flA2SLfH8Bh8JQ-ceBTcLQ2QlyvgZyz_hcHD27ZXoAfuPXFg80xcHqwA3mkN-xsBJfo7dO-YD-_3PzYfyvuvn-93V_fFairKhfaKMKyMn3VkBwQSmyxJ0mgy0pjWSKOhEOFrRGqquumB1UbImjasRkIhb5g5tSLMaQUaeyO0U4Ql06KblPePSvvNuXdk_I19_6UO879RMO_1LPjFfh8AqwfQ5zgT4hu6DIsLsQxgkebOv3_H4_i2JUn</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence</title><source>Taylor and Francis Science and Technology Collection</source><creator>Dhivya, L. S. ; Sarvesh, Sabarathinam ; S., Ankul Singh</creator><creatorcontrib>Dhivya, L. S. ; Sarvesh, Sabarathinam ; S., Ankul Singh</creatorcontrib><description>Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, five of which were synthesized, and their inhibitory effects against Mtb were studied. The discovery of new powerful inhibitors with IC 50 values in the sub-micro molar range resulted from the development of structure-activity relationships (SAR). The goal of the molecular modelling studies was to uncover the most important structural criteria underpinning the binding affinity and selectivity of this class of inhibitors as possible anti-TB drugs. Because of their great efficacy and selectivity, our developed nitro and benzyloxy substituted Chalcones compounds appear to be promising anti-TB therapies. Communicated by Ramaswamy H. Sarma</description><identifier>ISSN: 0739-1102</identifier><identifier>EISSN: 1538-0254</identifier><identifier>DOI: 10.1080/07391102.2022.2086922</identifier><identifier>PMID: 35751128</identifier><language>eng</language><publisher>England: Taylor &amp; Francis</publisher><subject>Chalcones ; InhA ; molecular modelling ; Mycobacterium tuberculosis ; toxicity</subject><ispartof>Journal of biomolecular structure &amp; dynamics, 2023-08, Vol.41 (12), p.5399-5417</ispartof><rights>2022 Informa UK Limited, trading as Taylor &amp; Francis Group 2022</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03</citedby><cites>FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03</cites><orcidid>0000-0002-0792-392X ; 0000-0002-0517-5390</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35751128$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Dhivya, L. S.</creatorcontrib><creatorcontrib>Sarvesh, Sabarathinam</creatorcontrib><creatorcontrib>S., Ankul Singh</creatorcontrib><title>Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence</title><title>Journal of biomolecular structure &amp; dynamics</title><addtitle>J Biomol Struct Dyn</addtitle><description>Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, five of which were synthesized, and their inhibitory effects against Mtb were studied. The discovery of new powerful inhibitors with IC 50 values in the sub-micro molar range resulted from the development of structure-activity relationships (SAR). The goal of the molecular modelling studies was to uncover the most important structural criteria underpinning the binding affinity and selectivity of this class of inhibitors as possible anti-TB drugs. Because of their great efficacy and selectivity, our developed nitro and benzyloxy substituted Chalcones compounds appear to be promising anti-TB therapies. Communicated by Ramaswamy H. Sarma</description><subject>Chalcones</subject><subject>InhA</subject><subject>molecular modelling</subject><subject>Mycobacterium tuberculosis</subject><subject>toxicity</subject><issn>0739-1102</issn><issn>1538-0254</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kMtu1TAQhi1ERQ-FRwB5SRcpvsS5sKI6KlCpFRtYR5PJhGPk2Ee2U5TH4U2b6LQs2czM4vv_kT7G3klxJUUjPopat1IKdaWE2kZTtUq9YDtpdFMIZcqXbLcxxQads9cp_RZCSVnLV-xcm9pIqZod-3vrD7a32QbPw8jvFww9YKZo54nnuaeIswvJJr6C1_zDjQ-LKwAXxxFitBT5MYZM1vNIw4wZEl3yfuFp8flA2SLfH8Bh8JQ-ceBTcLQ2QlyvgZyz_hcHD27ZXoAfuPXFg80xcHqwA3mkN-xsBJfo7dO-YD-_3PzYfyvuvn-93V_fFairKhfaKMKyMn3VkBwQSmyxJ0mgy0pjWSKOhEOFrRGqquumB1UbImjasRkIhb5g5tSLMaQUaeyO0U4Ql06KblPePSvvNuXdk_I19_6UO879RMO_1LPjFfh8AqwfQ5zgT4hu6DIsLsQxgkebOv3_H4_i2JUn</recordid><startdate>20230813</startdate><enddate>20230813</enddate><creator>Dhivya, L. S.</creator><creator>Sarvesh, Sabarathinam</creator><creator>S., Ankul Singh</creator><general>Taylor &amp; Francis</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-0792-392X</orcidid><orcidid>https://orcid.org/0000-0002-0517-5390</orcidid></search><sort><creationdate>20230813</creationdate><title>Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence</title><author>Dhivya, L. S. ; Sarvesh, Sabarathinam ; S., Ankul Singh</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Chalcones</topic><topic>InhA</topic><topic>molecular modelling</topic><topic>Mycobacterium tuberculosis</topic><topic>toxicity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dhivya, L. S.</creatorcontrib><creatorcontrib>Sarvesh, Sabarathinam</creatorcontrib><creatorcontrib>S., Ankul Singh</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><jtitle>Journal of biomolecular structure &amp; dynamics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dhivya, L. S.</au><au>Sarvesh, Sabarathinam</au><au>S., Ankul Singh</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence</atitle><jtitle>Journal of biomolecular structure &amp; dynamics</jtitle><addtitle>J Biomol Struct Dyn</addtitle><date>2023-08-13</date><risdate>2023</risdate><volume>41</volume><issue>12</issue><spage>5399</spage><epage>5417</epage><pages>5399-5417</pages><issn>0739-1102</issn><eissn>1538-0254</eissn><abstract>Tuberculosis (TB) is a serious infectious disease caused by the bacillus Mycobacterium tuberculosis (Mtb). The World Health Organization (WHO) estimates that 1.8 million people die each year from TB, with 10 million new cases being registered each year. In this study, 50 Chalcones were developed, five of which were synthesized, and their inhibitory effects against Mtb were studied. The discovery of new powerful inhibitors with IC 50 values in the sub-micro molar range resulted from the development of structure-activity relationships (SAR). The goal of the molecular modelling studies was to uncover the most important structural criteria underpinning the binding affinity and selectivity of this class of inhibitors as possible anti-TB drugs. Because of their great efficacy and selectivity, our developed nitro and benzyloxy substituted Chalcones compounds appear to be promising anti-TB therapies. Communicated by Ramaswamy H. Sarma</abstract><cop>England</cop><pub>Taylor &amp; Francis</pub><pmid>35751128</pmid><doi>10.1080/07391102.2022.2086922</doi><tpages>19</tpages><orcidid>https://orcid.org/0000-0002-0792-392X</orcidid><orcidid>https://orcid.org/0000-0002-0517-5390</orcidid></addata></record>
fulltext fulltext
identifier ISSN: 0739-1102
ispartof Journal of biomolecular structure & dynamics, 2023-08, Vol.41 (12), p.5399-5417
issn 0739-1102
1538-0254
language eng
recordid cdi_crossref_primary_10_1080_07391102_2022_2086922
source Taylor and Francis Science and Technology Collection
subjects Chalcones
InhA
molecular modelling
Mycobacterium tuberculosis
toxicity
title Inhibition of Mycobacterium tuberculosis InhA (Enoyl-acyl carrier protein reductase) by synthetic Chalcones: a molecular modelling analysis and in-vitro evidence
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-17T20%3A27%3A02IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-pubmed_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Inhibition%20of%20Mycobacterium%20tuberculosis%20InhA%20(Enoyl-acyl%20carrier%20protein%20reductase)%20by%20synthetic%20Chalcones:%20a%20molecular%20modelling%20analysis%20and%20in-vitro%20evidence&rft.jtitle=Journal%20of%20biomolecular%20structure%20&%20dynamics&rft.au=Dhivya,%20L.%20S.&rft.date=2023-08-13&rft.volume=41&rft.issue=12&rft.spage=5399&rft.epage=5417&rft.pages=5399-5417&rft.issn=0739-1102&rft.eissn=1538-0254&rft_id=info:doi/10.1080/07391102.2022.2086922&rft_dat=%3Cpubmed_cross%3E35751128%3C/pubmed_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c366t-352ec465b68e1dca4c9cbe1ea3463c44ccfecd6c95026778ba275eea89f8dec03%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/35751128&rfr_iscdi=true