{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,3,20]],"date-time":"2025-03-20T04:11:22Z","timestamp":1742443882601,"version":"3.40.1"},"reference-count":0,"publisher":"Biomedical Informatics","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Bioinformation"],"published-print":{"date-parts":[[2025,2,28]]},"abstract":"<jats:p>The gram-negative bacterium Yersinia pestis is the causative agent of plague 1 and has been responsible for major pandemics in the past. Therefore, it is of interest to document the molecular docking and simulation analysis of spermidine synthase from Yersinia pseudotuberculosis with cyclohexylamine. The sequence and structure analysis showed an abundance of Leu, Val, Gly, Glu and Ala, the least presence of Trp and Cys, higher negatively charged residues and a GRAVY score of -0.125, suggesting the stability of the protein. The cyclohexylamine conformer 4-fluorocyclohexan-1-amine (CID 21027526) showed optimal binding features (-4.7 kcal\/mol). Moreover, molecular dyanmics simulation confirmed the stability of the ligand binding pocket for further validation and consideration in drug design and development.<\/jats:p>","DOI":"10.6026\/973206300210210","type":"journal-article","created":{"date-parts":[[2025,3,19]],"date-time":"2025-03-19T08:38:17Z","timestamp":1742373497000},"page":"210-219","source":"Crossref","is-referenced-by-count":0,"title":["Molecular dynamics simulation analysis of a modelled spermidine synthase from Yersinia pseudotuberculosis docked with cyclohexylamine"],"prefix":"10.6026","volume":"21","author":[{"name":"Department of Chemistry, University College of Science, Saifabad, Osmania University, Hyderabad-500004, Telangana, India","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Krishna","family":"Kuna","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Srinivas","family":"Ganta","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"name":"Department of RNA Therapeutic, SciGen Pharmaceutical Inc., Hauppauge, NewYork-11788, United States of America","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pavan C.","family":"Akkiraju","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"name":"Department of Biotechnology, School of Allied Healthcare Sciences, Malla Reddy University, Hyderabad-500043, Telangana State, India","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sudheer Kumar","family":"Dokuparthi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"name":"Biogenic Products Private Limited, Hyderabad-500007, Telangana State, India","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sardar","family":"Hussain","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"name":"Department of Biotechnology, Maharani's Science College for Women, Mysuru 570005, Karnataka, India","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sreenivas","family":"Enaganti","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"name":"Department of Bioinformatics Averinbiotech Laboratories, No 208, 2nd Floor, Windsor Plaza, Nallakunta, Hyderabad-500044, Telangana, India","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"4070","published-online":{"date-parts":[[2025,2,28]]},"container-title":["Bioinformation"],"original-title":[],"deposited":{"date-parts":[[2025,3,19]],"date-time":"2025-03-19T08:38:36Z","timestamp":1742373516000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.bioinformation.net\/021\/973206300210210.htm"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,2,28]]},"references-count":0,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2025,2,28]]},"published-print":{"date-parts":[[2025,2,28]]}},"URL":"https:\/\/doi.org\/10.6026\/973206300210210","relation":{},"ISSN":["0973-8894","0973-2063"],"issn-type":[{"value":"0973-8894","type":"print"},{"value":"0973-2063","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,2,28]]}}}