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 (IC50 = 50 μg mL−1). Meantime, the CH2Cl2 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−1 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).

中文翻译：

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尿囊素抗疟原虫衍生物的实验和计算研究；Cordia batesii WERNHAM（蔷薇科）的抗分枝杆菌精油

对Cordia batesii（Boraginaeae）的茎进行了化学和药理研究；化学研究包括对新描述的化合物进行量子计算。表征了尿囊素（1）的一种新衍生物，称为贝特斯汀（2）。分离或鉴定出了十三种涉及尿囊素的其他已知化合物（1）。GC-MS可以从含有精油的馏分中鉴定出六种化合物。MeOH提取物和一些分离的化合物在体外针对恶性疟原虫的Pf7G8 CQS和Pf Dd2 CQR菌株进行了测试；提取物显示出中等的抗血浆活性（IC50 = 50μgmL-1）。同时，在结核分枝杆菌的抗性分枝杆菌菌株上测试了CH2Cl2提取物和精油馏分。MIC = 9的有效抗分枝杆菌活性。从精油中推断出52μgmL-1。密度泛函理论（DFT）的计算是在贝特斯汀（2）上进行的。在B3LYP / 6-31G（d，p）和MPW1PW91 / 6-31G +（d，p）处计算的化学位移显示出与实验数据更好的相关性。与时间相关的DFT在B3LYP / 6-31G +（d，p）处显示的主要吸收带比实验值高3.01 nm。在寻找具有抗疟和抗结核特性的化合物时，Cordia batesii被认为是很有前途的。当试图更多地了解尿囊素衍生物的光谱学见解时，DFT研究非常有帮助（1）。与时间相关的DFT在B3LYP / 6-31G +（d，p）处显示的主要吸收带比实验值高3.01 nm。在寻找具有抗疟和抗结核特性的化合物时，Cordia batesii被认为是很有前途的。当试图更多地了解尿囊素衍生物的光谱学见解时，DFT研究非常有帮助（1）。与时间相关的DFT在B3LYP / 6-31G +（d，p）处显示的主要吸收带比实验值高3.01 nm。在寻找具有抗疟和抗结核特性的化合物时，Cordia batesii被认为是很有前途的。当试图更多地了解尿囊素衍生物的光谱学见解时，DFT研究非常有帮助（1）。