Evadgian Andraniek, Bharatha Ambadasu, Cohall Damian
Department of Pharmaceutical Sciences, Utrecht University, David de Wied Building, Universiteitweg 99, 3584 CG Utrecht, The Netherlands.
Department of Preclinical and Health Sciences, Faculty of Medical Sciences, The University of the West Indies, Cave Hill Campus, BB14000 St. Michael, Barbados.
ACS Omega. 2022 Nov 30;7(49):44603-44619. doi: 10.1021/acsomega.2c02446. eCollection 2022 Dec 13.
Barbados has a rich traditional use of medicinal plants, especially among the older population who may have a chronic noncommunicable disease. This study aims to identify possible drug-herb interactions between popular herbal remedies used to manage elevated blood pressure and conventional antihypertensive drugs. In this study, molecular docking experiments with AutoDock Vina (Scripps Research Institute, La Jolla, CA), a part of Yasara Structure software, version 20.12.24, were used to screen 30 potential phytochemicals for drug interactions from 11 popular plants in Barbados that are used for high blood pressure and could influence the pharmacology of the most prescribed antihypertensive drugs in Barbados. Thiazide and thiazide-like diuretics, calcium channel blockers (CCBs), angiotensin-converting enzyme inhibitors (ACE-I), and angiotensin receptor blockers (ARBs) are the most prescribed antihypertensive drugs. Twenty-seven phytochemicals show dissociation constants ( ) < 10 μM with pharmacological drug targets. (L.) G. Don, L., (Mill.) Fuss, and L. contain various compounds that show high binding affinities in all experiments. Possible interactions could affect renal excretion (thiazide-like diuretics), CYP metabolism (CCBs), absorption (ACE-I), hepatic CYP, and phase II metabolism (ARB). Oleanolic acid shows high binding affinities to almost all protein targets. This study also reveals potential candidates for the drug targets: T-type Cav3.3 (psychiatric diseases), PEPT1/2 (influencing bioavailability), and BK channel (epilepsy). Twenty-seven of 30 phytochemicals from (L.) G. Don (Madagascar periwinkle), L. (Seed under leaf), Mill. Fuss (Parsley), and L. (Rock sage) have potential binding affinities with pharmacological targets of frequently prescribed antihypertensive drugs in Barbados and are likely to cause drug interactions. Compounds that are similar to naringin (e.g., astragalin, rutin, and quercitrin) and compounds that bind to OATP1, PEPT1/2, and enzymes involved in the metabolism of CCBs may be clinically relevant for further research. There should be greater awareness of potential drug-herb interactions, and further and studies are needed to unravel the exact effects on the pharmacology.
巴巴多斯对药用植物有着丰富的传统应用，尤其是在可能患有慢性非传染性疾病的老年人群中。本研究旨在确定用于控制高血压的常用草药疗法与传统抗高血压药物之间可能存在的药物 - 草药相互作用。在本研究中，使用Yasara Structure软件20.12.24版本中的AutoDock Vina（加利福尼亚州拉霍亚的斯克里普斯研究所）进行分子对接实验，以筛选来自巴巴多斯11种用于高血压且可能影响巴巴多斯最常用抗高血压药物药理学的常见植物中的30种潜在植物化学物质的药物相互作用。噻嗪类和类噻嗪类利尿剂、钙通道阻滞剂（CCB）、血管紧张素转换酶抑制剂（ACE - I）和血管紧张素受体阻滞剂（ARB）是最常用的抗高血压药物。27种植物化学物质与药理学药物靶点的解离常数（）<10μM。（L.）G. Don、L.、（Mill.）Fuss和L.含有在所有实验中显示出高结合亲和力的各种化合物。可能的相互作用可能会影响肾脏排泄（类噻嗪类利尿剂）、CYP代谢（CCB）、吸收（ACE - I）、肝脏CYP和II相代谢（ARB）。齐墩果酸对几乎所有蛋白质靶点都显示出高结合亲和力。本研究还揭示了药物靶点的潜在候选物：T型Cav3.3（精神疾病）、PEPT1/2（影响生物利用度）和BK通道（癫痫）。来自（L.）G. Don（长春花）、L.（叶下种子）、Mill. Fuss（欧芹）和L.（岩鼠尾草）的30种植物化学物质中的27种与巴巴多斯常用抗高血压药物的药理学靶点具有潜在结合亲和力，并且可能导致药物相互作用。与柚皮苷类似的化合物（如紫云英苷、芦丁和槲皮苷）以及与OATP1、PEPT1/2和参与CCB代谢的酶结合的化合物可能在临床上具有进一步研究的相关性。应该更加关注潜在的药物 - 草药相互作用，并且需要进一步的和研究来阐明对药理学的确切影响。
