In-silico ADMET profile of Ellagic Acid from Syzygium cumini: A Natural Biaryl Polyphenol with Therapeutic Potential to Overcome Diabetic Associated Vascular Complications

Abstract

Plant Based Natural Products (PBNPs) are the primary source of natural antioxidants capable of neutralizing or eliminating harmful Reactive Oxygen Species (ROS). Oxidative stress contributes not only to the pathogenesis of type 2 diabetes (T2DM) but also to diabetic related vascular complications by lipid peroxidation. Oxidation induced DNA and protein damage leads to development of vascular complications like coronary heart disease, CVD, stroke, neuropathy, retinopathy, nephropathy, CKD, and other long term complications associated with diabetics. Likewise Multidrug resistance (MDR) is one of the major clinical challenges in cancer treatment and compromises the effectiveness of conventional anticancer chemotherapeutics. P-glycoprotein (P-gp) has been characterized as a major mechanism of MDR. Ellagic acid (EA) is a bioactive secondary metabolite widely distributed in vegetables and fruits (Strawberry, Grapes, Blackberry, Raspberry, Plums etc.) Chemically, EA is 2,3,7,8-tetrahydroxychromeno [5,4, -cde] chromene-5, 10-dione, a heterotetracyclic dimer of Gallic Acid (GA) molecules formed by oxidative aromatic coupling involving intramolecular lactonization. EA is associated with pharmacological activities such as anti-inflammatory, neuroprotective, cardio-protective, antioxidant, anti-mutagenic, multidrug resistance etc. EA has been marketed as a dietary supplement with claimed benefits against cancer, CVD, CKD and other metabolic disorders. However, pharmacological limitation of EA is attributed to its low solubility in water and reduced bioavailability. In the present study, bimolecular potential of EA has been bioprospected in the revised framework of ADMET pharmacoinformatics to further widen its biomedical applications.
 Keywords: ADMET; Pharmacoinformatics; Ellagic Acid; Gallic Acid; Syzygium cumini; Alagarkovil Reserve Forest (ARF); Reactive Oxygen Species (ROS)

Profile of Phytochemicals and GCMS Analysis of Bioactive Compounds in Natural Dried-Seed Removed Ripened Pods Methanolic Extracts of Moringa oleifera

“…The methanolic extracts were subjected to chemical tests for the detection of phytoconstituents using standard procedures [15][16][17][18][19][20][21][22][23][24][25] .…”

“…Several bioactive compounds have been isolated and identified from different parts of Moringa (leaves, seeds, bark, flowers, pods, and root). Prospecting BANPs in pods of MO using in-silico ADMET predictions is expected to chart-out a new road map for drug discovery is the basic aspect sustainable exploitation of bioactive natural products [22][23][24][25][26][27] . The aim of this study is to identify phytochemicals in the natural dried-seed removed ripened pods by phytochemical screening followed by GC-MS so as to exploit them for the development of novel leads considering it's nutritional and bio-pharmaceutical applications.…”

Phytochemical Screening, GC-MS and FTIR analysis of Bioactive Compounds in Methanolic Leaf Extracts of Costus igneus (CIMLE) as a Natural Source of Drug Lead Molecules for Next-generation Drug-design, Development and Therapeutics

“…The methanolic leaf extracts of Costus igneus were subjected to various chemical tests for the detection of phytoconstituents and GCMS, FTIR analysis using standard procedures described previously [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40] .…”

ADMET-informatics, Pharmacokinetics, Drug-likeness and Medicinal Chemistry of Bioactive Compounds of Physalis minima Ethanolic Leaf Extract (PMELE) as a Potential Source of Natural Lead Molecules for Next Generation Drug Design, Development and Therapies

“…In recent times, there have been increased interests in research on PBNPs. This is attributed to unmet therapeutic needs, remarkable diversity structure and functionality of PBNPs, advancement in the field of computing technologies -AI and ML to hunt for PBNPs 5 , therefore, Pharmaceutical Giants are adopting data mining and AI&ML technologies to reduce time and cost required for R&D program [6][7][8][9][10][11][12] .…”

“…Alternatively, development of novel and sensitive techniques to detect biologically active PBNPs, advanced techniques to isolate, purify and structurally characterize PBNPs, and advances to meet out demand-supply aspects of PBNPs have prompted interest in development and promotion of herbal drugs. In recent years, both combinatorial chemistry and highthroughput screening platforms have significantly increased the number of compounds for which early data on absorption, distribution, metabolism, excretion (ADME) and toxicity (T) are not available, which has led to the development of a variety of medium and high-throughput in vitro ADMET screens for drug development and design with deeper dimension with high degree of precision taking into account cost economics and time [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] .…”