Kuna Krishna, Ganta Srinivas, C Akkiraju Pavan, Dokuparthi Sudheer Kumar, Hussain Sardar, Enaganti Sreenivas
Department of Chemistry, University College of Science, Saifabad, Osmania University, Hyderabad-500004, Telangana, India.
Department of RNA Therapeutic, SciGen Pharmaceutical Inc., Hauppauge, NewYork-11788, United States of America.
Bioinformation. 2025 Feb 28;21(2):210-219. doi: 10.6026/973206300210210. eCollection 2025.
The gram-negative bacterium 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 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 dynamics simulation confirmed the stability of the ligand binding pocket for further validation and consideration in drug design and development.
革兰氏阴性菌是鼠疫1的病原体，在过去曾引发过重大疫情。因此，记录假结核耶尔森氏菌的亚精胺合酶与环己胺的分子对接和模拟分析具有重要意义。序列和结构分析表明，该蛋白富含亮氨酸、缬氨酸、甘氨酸、谷氨酸和丙氨酸，色氨酸和半胱氨酸含量最少，带负电荷的残基较多，亲水性氨基酸平均性质（GRAVY）分数为-0.125，表明该蛋白具有稳定性。环己胺构象体4-氟环己烷-1-胺（化合物识别码21027526）显示出最佳结合特征（-4.7千卡/摩尔）。此外，分子动力学模拟证实了配体结合口袋的稳定性，以便在药物设计和开发中进行进一步验证和考虑。
