Tiam Eric Robert, Bikobo Dominique Serge Ngono, Ndassa Ibrahim Mbouombouo, Nyemeck Ii Norbert Mbabi, A Zintchem Auguste Abouem, Ayong Lawrence, Diboué Patrick Hervé Betote, Ndjakou Bruno Lenta, Mbing Joséphine Ngo, Pegnyemb Dieudonné Emmanuel
Department of Organic Chemistry, Faculty of Science, University of Yaoundé I, P.O Box 812, Yaounde, Cameroon.
Department of Inorganic Chemistry, Faculty of Science, University of Yaoundé I, P.O Box 812, Yaounde, Cameroon.
BMC Chem. 2021 Mar 5;15(1):15. doi: 10.1186/s13065-021-00742-5.
Chemical and pharmacological investigations were performed on the stems of Cordia batesii (Boraginaeae); chemical studies included quantum calculations applied on a newly described compound.
A new derivative of allantoin (1) named batesiin (2) was characterized. Thirteen other known compounds involving allantoin (1) were either isolated or identified. GC-MS enabled the identification of six compounds from a fraction containing essential oil. MeOH extract and some isolated compounds were tested in vitro against Pf7G8 CQS and Pf Dd2 CQR strains of Plasmodium falciparum; extract disclosed a moderate antiplasmodial activity (IC = 50 μg mL). Meantime, the CHCl extract and essential oil fraction were tested on a resistant mycobacterial strain of Mycobacterium tuberculosis; a potent antimycobacterial activity with a MIC = 9.52 μg mL was deduced from essential oil. Density functional theory (DFT) calculations were carried on batesiin (2). Calculated chemical shifts at B3LYP/6-31G(d,p) and MPW1PW91/6-31G+(d,p) showed much better correlations with the experimental data. Time dependent DFT at B3LYP/6-31G+(d,p) displayed a major absorption band 3.01 nm higher than the experimental value.
Cordia batesii can be considered as promising in search of compounds with antimalarial and antitubercular properties. DFT studies are very helpful when trying to learn more about the spectroscopic insights of a derivative of allantoin (1).
对巴氏破布木（紫草科）的茎进行了化学和药理学研究；化学研究包括对一种新描述的化合物进行量子计算。
表征了一种尿囊素（1）的新衍生物，命名为巴氏破布木素（2）。还分离或鉴定了其他13种含尿囊素（1）的已知化合物。气相色谱 - 质谱联用技术能够从含精油的馏分中鉴定出6种化合物。甲醇提取物和一些分离出的化合物针对恶性疟原虫的Pf7G8 CQS和Pf Dd2 CQR菌株进行了体外测试；提取物显示出中等抗疟活性（IC = 50 μg/mL）。同时，对氯仿提取物和精油馏分在结核分枝杆菌的耐药菌株上进行了测试；从精油中推断出具有9.52 μg/mL最低抑菌浓度的强效抗分枝杆菌活性。对巴氏破布木素（2）进行了密度泛函理论（DFT）计算。在B3LYP/6 - 31G(d,p)和MPW1PW91/6 - 31G+(d,p)水平计算得到的化学位移与实验数据显示出更好的相关性。在B3LYP/6 - 31G+(d,p)水平的含时密度泛函理论显示出一个比实验值高3.01 nm的主要吸收带。
巴氏破布木有望用于寻找具有抗疟和抗结核特性的化合物。当试图更多地了解尿囊素（1）衍生物的光谱见解时，DFT研究非常有帮助。
