{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,10]],"date-time":"2026-06-10T07:32:53Z","timestamp":1781076773319,"version":"3.54.1"},"reference-count":89,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2024,12,31]],"date-time":"2024-12-31T00:00:00Z","timestamp":1735603200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2024,12,31]],"date-time":"2024-12-31T00:00:00Z","timestamp":1735603200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    <jats:italic>Cryptococcus neoformans<\/jats:italic>\n                    causes cryptococcal meningitis, which is lethal to immune\u2010compromised people, especially AIDS patients. This study employed diverse in silico techniques to find the best phytochemical to block farnesyltransferase (FTase). Based on molecular docking, the top two compounds selected from a screening of 5807 phytochemical compounds from 29 medicinal plants were CID_8299 (hydroxyacetone) and CID_71346280 (1,7\u2010bis (4\u2010hydroxyphenyl)\u20101,4,6\u2010heptatrien\u20103\u2010one), with docking scores of \u22125.786 and \u22120.078\u00a0kcal\/mol, respectively, indicating stronger binding affinities than the control CID_3365 (fluconazole), which scored \u22124.2\u00a0kcal\/mol. The control and lead compounds bind at the common active site of protein by interacting with common amino acid residues (HIS97, GLN408, PHE93, and TRP94). Post\u2010docking MM\u2010GBSA verified docking score where CID_8299 and CID_71346280 had negative binding free energies of \u221219.81 and \u22120.27\u00a0kcal\/mol, respectively. These two lead compounds were reassessed through molecular dynamics simulation (100\u00a0ns), and several post\u2010dynamics analyses were conducted. CID_71346280, 8299, and 3365 (control) showed average RSMD values of 3.17, 1.904, and 2.08; average root mean square fluctuation values of 1.167, 0.886, and 1.028 \u00c5; average radius of gyration values of 5.13, 1.58, and 3.54 \u00c5; average solvent accessible surface area values of 121.16, 3.51, and 183.81 \u00c5\n                    <jats:sup>2<\/jats:sup>\n                    ; average H\u2010bond values of 466.05, 470.84, and 456.84 \u00c5, respectively. The results revealed that CID_8299 had the highest stability and consistent interaction with the target protein throughout the simulation period. According to the toxicity analysis, CID_8299, which is found in the\n                    <jats:italic>Glycyrrhiza glabra<\/jats:italic>\n                    plant, can also cross the BBB, which makes it unbeatable in treating neuro\u2010disease caused by\n                    <jats:italic>C. neoformans<\/jats:italic>\n                    and may potentially block FTase protein's activity inhibiting post\u2010translational lipidation of essential signal transduction protein.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202401987","type":"journal-article","created":{"date-parts":[[2024,12,23]],"date-time":"2024-12-23T11:44:41Z","timestamp":1734954281000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Natural Products in Precision Neurological Disease (Cryptococcal Meningitis): Structure\u2010Based Phytochemical Screening of\n                    <i>Glycyrrhiza glabra<\/i>\n                    Plant Against\n                    <i>Cryptococcus neoformans<\/i>\n                    Farnesyltransferase (FTase)"],"prefix":"10.1002","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0936-6653","authenticated-orcid":false,"given":"Noimul Hasan","family":"Siddiquee","sequence":"first","affiliation":[{"name":"Department of Microbiology Noakhali Science and Technology University  Noakhali Bangladesh"},{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Shiful Islam","family":"Sujan","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"},{"name":"Department of Microbiology Jahangirnagar University  Dhaka Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tasnuva Islam","family":"Dremit","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"},{"name":"Department of Botany Jahangirnagar University  Dhaka Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ekramul Hasan","family":"Rahat","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"},{"name":"Department of Biotechnology and Genetic Engineering Mawlana Bhashani Science and Technology University  Santosh Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kripa","family":"Barman","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"},{"name":"Department of Mathematics and Natural Sciences (MNS) BRAC University  Dhaka Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mahima","family":"Karim","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"},{"name":"Department of Botany Govt. Titumir College  Dhaka Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chinmoy","family":"Nandi","sequence":"additional","affiliation":[{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"},{"name":"Department of Biochemistry and Molecular Biology Jagannath University  Dhaka Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sumi","family":"Akter","sequence":"additional","affiliation":[{"name":"Department of Microbiology Noakhali Science and Technology University  Noakhali Bangladesh"},{"name":"Bioinformatics Laboratory (BioLab)  Noakhali Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Enamul Kabir","family":"Talukder","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology Jashore University of Science and Technology  Jashore Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. 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