Docking studies in targeting proteins involved in cardiovascular disorders using phytocompounds fromTerminalia arjuna

Abstract

Terminalia arjuna (Roxb.) Wight and Arnot (T. arjuna) commonly known as Arjuna has been known for its cardiotonic nature in heart failure, ischemic, cardiomyopathy, atherosclerosis, myocardium necrosis and also has been used in the treatment of different human disorders such as blood diseases, anaemia and viral diseases. Our focus has been on phytochemicals which do not exhibit any cytotoxicity and have significant cardioprotective activity. Since Protein-Ligand interactions play a key role in structure-based drug design, therefore with the help of molecular docking, we screened 19 phytochemicals present in T. arjuna and investigated their binding affinity against different cardiovascular target proteins. The three-dimensional (3D) structure of target cardiovascular proteins were retrieved from Protein Data Bank, and docked with 3D Pubchem structures of 19 phytochemicals using Autodock vina. Molecular docking and drug-likeness studies were made using ADMET properties while Lipinski's rule of five was performed for the phytochemicals to evaluate their cardio protective activity. Among all selected phytocompounds, arjunic acid, arjungenin, and terminic acid were found to fulfill all ADMET rules, drug likeness, and are less toxic in nature. Our studies, therefore revealed that these three phytochemicals from T. arjuna can be used as promising candidates for developing broad spectrum drugs against cardiovascular diseases.

Inhibitory Mechanisms of Lusianthridin on Human Platelet Aggregation

“…For interaction with the COX-2 enzyme, lusianthridin did not interact closely with the binding site of arachidonic acid. However, lusianthridin formed hydrogen bonds with three amino acid residues (Pro-153, Arg-44, and Asn-39), which were probably the active region of the COX-2 enzyme interacted with isoindolines [25], caprolactam-salicylic ionic liquid [26], rofecoxib [27], naproxen modified derivatives [28], and aryl/heteroaryl substituted celecoxib derivatives [29]. This inhibitory effect of the COX-2 enzyme might be beneficial in platelet study, as a small amount of COX-2 is expressed inside the platelets [30].…”

An evaluation of pharmacological healing potentialities of Terminalia Arjuna against several ailments on experimental rat models with an in-silico approach

“…In the present study, six different enzymes of our interest [ Table 5 ] were selected to analyze potential interaction studies with natural ligands. To perform an in-silico molecular docking study against these six endogenous peptides, a list of 22 compounds of different chemical classes was identified from T. Arjuna and also shorted through an extensive literature review [ 82 , 83 ]. The 3D structures of these compounds were downloaded from Pubchem and later optimized through PyRx.…”

<i>In Silico</i> Characterization of a Novel Bioactive Compound derived from <i>Psidium guajava</i> 4-[5-(Pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine: A Potential Inhibitor for Targeting Signaling Proteins involved in Diabetes Development

“…[22][23][24][25] More recently, bioactive compounds from Trignonella foenum-graecum have been identified to treat diabetes by in-silico studies involving molecular docking approach and ADMET predictions [26] and in the management of T2DM, the relevance of Indian traditional tisanes have also been explored. [27] These In-silico studies in the identification of potent phytochemicals in other complications such as cardiovascular disorders, [28] targeting COVID-19 [29,30] and in cancer treatment [31] proved an accurate, fast and costeffective method. Thus, advancements in computational research have enabled in-silico methods to provide revolutionary advantages for regulatory requirements and safety profile assessment in the pharmaceutical industry.…”