{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,13]],"date-time":"2026-09-13T03:36:01Z","timestamp":1789270561882,"version":"build-2803163510"},"reference-count":49,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2019,2,18]],"date-time":"2019-02-18T00:00:00Z","timestamp":1550448000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"the National Outstanding Youth Science Foundation of China","award":["31725022"],"award-info":[{"award-number":["31725022"]}]},{"name":"Molecular Enzyme and Engineering International Cooperation Base of South China University of Technology","award":["2017A050503001"],"award-info":[{"award-number":["2017A050503001"]}]},{"name":"Special Program of Guangdong Province for Leader Project in Science and Technology Innovation: Development of New Partial Glycerin Lipase","award":["2015TX01N207"],"award-info":[{"award-number":["2015TX01N207"]}]},{"DOI":"10.13039\/501100012245","name":"Science and Technology Planning project of Guangdong Province","doi-asserted-by":"publisher","award":["2016B090920082"],"award-info":[{"award-number":["2016B090920082"]}],"id":[{"id":"10.13039\/501100012245","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Recent studies revealed the role of lipase in the pathogenicity of Malassezia restricta in dandruff and seborrheic dermatitis (D\/SD). The lipase from M. restricta (Mrlip1) is considered a potential target for dandruff therapy. In this work, we performed structure-based virtual screening in Zinc database to find the natural bioactive inhibitors of Mrlip1. We identified three compounds bearing superior affinity and specificity from the Traditional Chinese Medicine database (~60,000 compounds), and their binding patterns with Mrlip1 were analyzed in detail. Additionally, we performed three sets of 100 ns MD simulations of each complex in order to understand the interaction mechanism of Mrlip1 with known inhibitor RHC80267 and the newly identified compounds such as ZINC85530919, ZINC95914464 and ZINC85530320, respectively. These compounds bind to the active site cavity and cause conformational changes in Mrlip1. The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) studies suggested that the average binding energy was stronger in the case of Mrlip1-ZINC85530919 and Mrlip1-ZINC95914464. The selected natural inhibitors might act as promising lead drugs against Mrlip1. Further, the present study will contribute to various steps involved in developing and creating potent drugs for several skin diseases including dandruff.<\/jats:p>","DOI":"10.3390\/ijms20040884","type":"journal-article","created":{"date-parts":[[2019,2,19]],"date-time":"2019-02-19T04:08:20Z","timestamp":1550549300000},"page":"884","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":122,"title":["Identification and Evaluation of Inhibitors of Lipase from Malassezia restricta using Virtual High-Throughput Screening and Molecular Dynamics Studies"],"prefix":"10.3390","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4724-5086","authenticated-orcid":false,"given":"Shahid","family":"Ali","sequence":"first","affiliation":[{"name":"School of Food Science and Engineering, South China University of Technology, Guangzhou 510640, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9088-0723","authenticated-orcid":false,"given":"Faez Iqbal","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Rhodes University, Grahamstown 6140, South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0399-4835","authenticated-orcid":false,"given":"Taj","family":"Mohammad","sequence":"additional","affiliation":[{"name":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi-110025, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dongming","family":"Lan","sequence":"additional","affiliation":[{"name":"School of Food Science and Engineering, South China University of Technology, Guangzhou 510640, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Imtaiyaz","family":"Hassan","sequence":"additional","affiliation":[{"name":"Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi-110025, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yonghua","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Food Science and Engineering, South China University of Technology, Guangzhou 510640, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2019,2,18]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"5726","DOI":"10.1021\/jf4048786","article-title":"Homogenization and lipase treatment of milk and resulting methyl ketone generation in blue cheese","volume":"62","author":"Cao","year":"2014","journal-title":"J. Agric. 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