ADMET Profiling of Geographically Diverse Phytochemical Using Chemoinformatic Tools

Abstract

Aim: Phytocompounds are important due to their uniqueness, however, only few reach the development phase due to their poor pharmacokinetics. Therefore, preassessing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties is essential in drug discovery. Methodology: Biologically diverse databases (Phytochemica, SerpentinaDB, SANCDB and NuBBEDB) covering the region of India, Brazil and South Africa were considered to predict the ADMET using chemoinformatic tools (Qikprop, pkCSM and DataWarrior). Results: Screening through each of pharmacokinetic criteria resulted in identification of 24 compounds that adhere to all the ADMET properties. Furthermore, assessment revealed that five have potent anticancer biological activity against cancer cell lines. Conclusion: We have established an open-access database (ADMET-BIS) to enable identification of promising molecules that follow ADMET properties and can be considered for drug development.

Molecular docking and simulation studies of natural compounds ofVitex negundoL. against papain-like protease (PLpro) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world

“…It depends upon the sets of enzymes name CYP450 (cytochrome 450) enzymes and its isoforms (CYP2D6, CYP3A4, CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4). Any compound that acts as an inhibitor of these enzymes can cause toxicity as these enzymes are responsible for the detoxification (Fatima et al, 2020). The compound hydroxy-3,6,7,3 0 ,4 0 -pentamethoxyflavone, protocatechuic acid, b-caryophyllene, viridiflorol, caryophyllene oxide, 5, 3 0 -dihydroxy-7,8,4 0trimethoxyflavanone, vitedoin-A, globulol, casticin, 5,3 0 -dihydroxy-6,7,4 0 -trimethoxyflavanone, 3b-acetoxyolean-12-en-27oic acid, vitedoamine-A, d-guaiene, a-selinene, germacren-4ol, caryophyllene epoxide, (E)-nerolidol, b-selinene, a-cedrene, germacrene D, dexadecanoic acid, p-cymene, valencene, negundin-A, negundin-B, (þ)-lyoniresinol, Figure 5.…”

Molecular Docking Analyses of Phytochemicals Obtained from African Antiviral Herbal Plants Exhibit Inhibitory Activity against Therapeutic Targets of SARS-CoV-2

“…In the ADMET studies the following parameters were assessed: Molecular weight; Bioavailability score; Drug-like values; Blood-brain barrier permeability (BBB permeant) and gastrointestinal tract absorption (GI absorption). The threshold values indicating effectiveness for the bioavailability score,drug-like values blood-brain permeability and gastrointestinal absorption indices were > 30%, > 0.4, > 0.18 and Yes, respectively, as recommended by (Fatima et al, 2019).…”

Identification of Persuasive Antiviral Natural Compounds for COVID-19 by Targeting Endoribonuclease NSP15: A Structural-Bioinformatics Approach

“…With the rising global number of SARS-CoV-2 infection cases, it is imperative to discover potential therapies in order to cure this devastating disease. Due to their rarity, phytocompounds are important, but due to their weak pharmacokinetics, only few reach the production stage [21]. Recently, chloroquine and hydroxychloroquine were found to have promising in vitro and clinical results [22], but these drugs are highly toxic, and disrupt heart and neurological functions [23,24].…”