Saleem Farooq, Mehmood Rashad, Mehar Saima, Khan Muhammad Tahir Javed, Khan Zaheer-Ud-Din, Ashraf Muhammad, Ali Muhammad Sajjad, Abdullah Iskandar, Froeyen Matheus, Mirza Muhammad Usman, Ahmad Sarfraz
Punjab University College of Pharmacy, University of the Punjab, Lahore 54000, Pakistan.
Faculty of Pharmacy, University of Central Punjab, Lahore 54000, Pakistan.
Antioxidants (Basel). 2019 Jul 19;8(7):231. doi: 10.3390/antiox8070231.
Members of genus have their established role in the traditional herbal medicine system. In the pursuit to identify its biologically active constituents, the specie L. () was selected for the bioassay-guided isolation. Two new maleates (F9 and CB18) were identified from the chloroform extract and the structures of the isolates were elucidated through their spectroscopic data. The putative targets, that potentially interact with both of these isolates, were identified through reverse docking by using in silico tools PharmMapper and ReverseScreen3D. On the basis of reverse docking results, both isolates were screened for their antioxidant, acetylcholinesterase (AChE) inhibition, α-glucosidase (GluE) inhibition and antibacterial activities. Both isolates depicted moderate potential for the selected activities. Furthermore, docking studies of both isolates were also studied to investigate the binding mode with respective targets followed by molecular dynamics simulations and binding free energies. Thereby, the current study embodies the poly-pharmacological potential of .
属的成员在传统草药医学体系中有着既定的作用。为了确定其生物活性成分，选择了物种L.（）进行生物测定导向的分离。从氯仿提取物中鉴定出两种新的马来酸盐（F9和CB18），并通过光谱数据阐明了分离物的结构。通过使用计算机工具PharmMapper和ReverseScreen3D进行反向对接，确定了可能与这两种分离物相互作用的假定靶点。根据反向对接结果，对两种分离物进行了抗氧化、乙酰胆碱酯酶（AChE）抑制、α-葡萄糖苷酶（GluE）抑制和抗菌活性筛选。两种分离物在所选活性方面均表现出中等潜力。此外，还研究了两种分离物的对接研究，以研究其与各自靶点的结合模式，随后进行分子动力学模拟和结合自由能研究。因此，当前的研究体现了的多药理学潜力。
