A Molecular Docking Approach to Evaluate the Pharmacological Properties of Natural and Synthetic Treatment Candidates for Use against Hypertension
Nawaz, Syed Awais Attique, Muhammad Hassan, Muhammad Usman Rana Muhammad Atif, Shahid Mahboob, Khalid A. Al-Ghanim, Muhammad Bilal, and Muhammad Zohaib . 2019
Cardiovascular diseases (CVDs) have become the leading cause of disability and death worldwide, particularly in low- and middle-income countries. Hypertension, a major cause of CVD progression, is widely attributable to genetic, behavioral, and environmental risk factors. Among the genetic reasons, angiotensin II enzyme, produced as a result of abnormal functioning of the renin–angiotensin system, is reported as the foremost cause of hypertension. A cascade of genes, including those encoding for WNK kinases (WNK1 and WNK4), Bp1, Bp2, angiotensinogen, and other enzymes, is involved in the conversion of angiotensin I to angiotensin II. However, the angiotensin-converting enzyme (ACE) plays a crucial role in this pathway. Therefore, ACE could be a potential therapeutic target in regulating the conversion of angiotensin I to angiotensin II and eventually controlling hypertension. In this study, a molecular docking-based approach was utilized for identifying and evaluating potential inhibitors of ACE present in herbs, other natural sources, and synthetic sources, on the basis of these compounds’ binding affinities and other physicochemical features. In addition, the suitability of these inhibitors as drugs for biological systems, considering their adsorption, distribution, metabolism, and excretion (ADME), was predicted using Lipinski’s rule. In conclusion, our study provides a novel and clearer insight into the interaction properties of known putative inhibitors of ACE.
Extensive application of pesticides in the agricultural field affects the enzymatic activity of non-target animals,
including fishes. In this study, the impact of sublethal concentration of…
Fish kidneys are sensitive to chemical changes in the freshwater ecosystem because they are directly and constantly exposed to chemicals dissolved in the water. This study evaluated nephrotoxicity…
In this study, the concept of functional traits was used to classify zooplankton into functional groups and their seasonal dynamics were determined in relation to physico-chemical factors in a…