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Open Sci."],"published-print":{"date-parts":[[2024,6]]},"abstract":"<jats:p>\n                    Chalcone represents a vital biosynthetic scaffold owing to its numerous therapeutic effects. The present study was intended to synthesize 17 chalcone derivatives (\n                    <jats:bold>3a<\/jats:bold>\n                    \u2013\n                    <jats:bold>q<\/jats:bold>\n                    ) by direct coupling of substituted acetophenones and benzaldehyde. The target chalcones were characterized by spectroscopic analyses followed by their\n                    <jats:italic>in vitro<\/jats:italic>\n                    antimicrobial, and antileishmanial investigations with reference to standard drugs. The majority of the chalcones displayed good to excellent biological activities. Chalcone\n                    <jats:bold>3q<\/jats:bold>\n                    (1000 \u00b5g ml\n                    <jats:sup>\u22121<\/jats:sup>\n                    ) exhibited the most potent antibacterial effect with its zone of inhibition values of 30, 33 and 34 mm versus\n                    <jats:italic>Staphylococcus aureus<\/jats:italic>\n                    ,\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    and\n                    <jats:italic>Pseudomonas aeruginosa<\/jats:italic>\n                    respectively. The results also confirmed chalcone\n                    <jats:bold>3q<\/jats:bold>\n                    to be the most potent versus\n                    <jats:italic>Leishmania major<\/jats:italic>\n                    with the lowest IC\n                    <jats:sub>50<\/jats:sub>\n                    value of 0.59 \u00b1 0.12 \u00b5g ml\n                    <jats:sup>\u22121<\/jats:sup>\n                    . Chalcone\n                    <jats:bold>3i<\/jats:bold>\n                    (500 \u00b5g ml\n                    <jats:sup>\u22121<\/jats:sup>\n                    ) was noticed to be the most potent antifungal agent with its zone of inhibition being 29 mm against\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    . Computational studies of chalcones\n                    <jats:bold>3i<\/jats:bold>\n                    and\n                    <jats:bold>3q<\/jats:bold>\n                    supported the preliminary\n                    <jats:italic>in vivo<\/jats:italic>\n                    results. The existence of the amino moiety and bromine atom on ring-A and methoxy moieties on ring-B caused better biological effects of the chalcones. In brief, the investigations reveal that chalcones (\n                    <jats:bold>3i<\/jats:bold>\n                    and\n                    <jats:bold>3q<\/jats:bold>\n                    ) can be employed as building blocks to discover novel antimicrobial agents.\n                  <\/jats:p>","DOI":"10.1098\/rsos.240410","type":"journal-article","created":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T15:51:19Z","timestamp":1719417079000},"update-policy":"https:\/\/doi.org\/10.1098\/crossmark-policy","source":"Crossref","is-referenced-by-count":14,"title":["Direct synthesis, characterization,\n                    <i>in vitro<\/i>\n                    and\n                    <i>in silico<\/i>\n                    studies of simple chalcones as potential antimicrobial and antileishmanial agents"],"prefix":"10.1098","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3335-7957","authenticated-orcid":true,"given":"Haroon","family":"ur Rashid","sequence":"first","affiliation":[{"name":"Center for Chemical, Pharmaceutical and Food Sciences, Federal University of Pelotas, Pelotas, RS, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sherwali","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Rawalpindi Women University, 6th Road Satellite Town, Rawalpindi, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Irum","sequence":"additional","affiliation":[{"name":"Center for Chemical, Pharmaceutical and Food Sciences, Federal University of Pelotas, Pelotas, RS, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asad","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Islamia College University Peshawar, Khyber Pakhtunkhwa, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nasir","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Islamia College University Peshawar, Khyber Pakhtunkhwa, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tanzeel","family":"Shah","sequence":"additional","affiliation":[{"name":"Institute of Basic Medical Sciences, Khyber Medical University, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2135-6976","authenticated-orcid":true,"given":"Khalid","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Islamia College University Peshawar, Khyber Pakhtunkhwa, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"175","published-online":{"date-parts":[[2024,6,26]]},"reference":[{"key":"e_1_3_8_2_2","first-page":"388","article-title":"Diverse molecular targets for chalcones with varied bioactivities","volume":"5","author":"Zhou B","year":"2015","unstructured":"Zhou B , Xing C . 2015 Diverse molecular targets for chalcones with varied bioactivities. 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