ADME Analysis of Phytochemical Constituents of Psidium guajava

Yadav, Akshay R.; Mohite, Shrinivas K.

doi:10.5958/0974-4150.2020.00070.x

Cited by 19 publications

(9 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…SwissADME is an open-source server and predicts absorption, distribution, metabolism and excretion properties of candidate drugs through the parameters such as physicochemical descriptors, pharmacokinetic properties, drug-like nature and medicinal chemistry friendliness [ 29 , 62 ]. The result was represented in a ‘Boiled Egg’ graphical interface, see Fig.…”

Section: Resultsmentioning

confidence: 99%

In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom

Nag

Verma

Paul

et al. 2022

Appl Biochem Biotechnol

View full text Add to dashboard Cite

Occurrence of cervical cancer, caused due to persistent human papilloma virus (HPV) infection, is common in women of developing countries. As the conventional treatments are expensive and associated with severe side effects, there is a need to find safer alternatives, which is affordable and less toxic to the healthy human cells. Present study aimed to evaluate the anti-HPV and apoptotic potential of four compounds from the greater cardamom ( Amomum subulatum Roxb. var. Golsey), namely rhein, phytosphingosine, n-hexadecenoic acid and coronarin E. Their anti-HPV and apoptotic potential were studied against viral E6, E7 and few anti-apoptotic proteins of host cell (BCL2, XIAP, LIVIN) by in silico docking technique. Phytochemicals from the plant extract were analysed and identified by LC/MS and GC/MS. Involvement of the target proteins in various biological pathways was determined through KEGG. Structural optimization of the three-dimensional structures of the ligands (four phytochemicals and control drug) was done by Avogadro1.1. Receptor protein models were built using ProMod3 and other advanced tools. Pharmacophore modelling of the selected phytochemicals was performed in ZINCPharmer. Swiss ADME studies were undertaken to determine drug likeness. The ligands and proteins were digitally docked in DockThor docking program. Protein flexibility-molecular dynamic simulation helped to study protein–ligand stability in real time. Finally, the correlation of evaluated molecules was studied by the use of principal component analysis (PCA) based on the docking scores. All the ligands were found to possess apoptotic and anti-cancer activities and did not violate Lipinsky criteria. n-Hexadecanoic acid and its analogues showed maximum efficacy against the target proteins. All the protein–ligand interactions were found to be stable. The uncommon phytochemicals identified from rhizomes of greater cardamom have anti-cancer, apoptotic and HPV inhibitory potentials as analysed by docking and other in silico studies, which can be utilized in drug development after proper experimental validation. Supplementary Information The online version contains supplementary material available at 10.1007/s12010-022-04006-3.

show abstract

Section: Resultsmentioning

confidence: 99%

In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom

Nag

Verma

Paul

et al. 2022

Appl Biochem Biotechnol

View full text Add to dashboard Cite

show abstract

“…The result value of a compound's skin permeability is provided such as log Kp. Kp [cm/hour] is described as Kp= Km*D/h, where Km is called the distribution coefficient between the vehicle and the stratum corneum, D is defined as the average diffusion coefficient [cm 2 /h], and h is the skin thickness [cm] [4].…”

Section: Adme Properties Calculationmentioning

confidence: 99%

“…The latter is considered a free tool (web) that is used for estimating the drug similarity, pharmacokinetics, as well as medicinal chemistry of small compounds. As previously stated, emphasis was placed on designing molecules that adhered to the criterion of drug-likeness [ [3], [4]].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

ADME Webtool for Analysis of Selected Apple Phytochemical Constituents: A Comprehensive Integrated Online Platform

Azzam¹,

Rima²

2023

KIMS/CUMR/MShKP

View full text Add to dashboard Cite

AADME-Tox qualities should be considered while designing/engineering a novel medicine because they are the primary cause of failures for candidate molecules in drug design development. Early examination of these features during medication creation might save time and money. ADME has played an important part in the drug engineering/design process throughout the last five decades. The ADME characteristics of apple constituents were determined using SwissADME webservers. The ADME profiles of the compounds were assessed, and most of them were deemed to be appropriate for further research. In-silico ADMET analysis has been shown to be an effective approach in drug engineering/design development. As a result, all compounds were tested for ADMET prediction, and the phytochemical constituents were shown to be acceptable drug-like molecules. More in vitro and in vivo research with our possible phytochemical compounds will be conducted in the near future to find a solution to cure from different diseases. We hope that the in-silico analysis will be useful in ongoing innovative medication discovery.

show abstract

“…The best posed bound complexes with the most potent binding energies from the molecular docking research were recovered independently and subjected to MD simulation analysis using Schrodinger Desmond. Before going on to MD simulation, the topology and gro file for the chosen drug was created on PRODRUG (an online service), and then the OPLS2005 force field was used to build the protein-ligand complex [26,27]. They were then subjected to energy minimization, following the addition of ions.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Computer Aided Drug Design Approach to Screen Phytoconstituents of Adhatoda vasica as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme

Kumar

Singh

Kammala

et al. 2022

Life

View full text Add to dashboard Cite

A novel coronavirus (COVID-19) was identified as one of the severe acute respiratory syndrome coronaviruses (SARS-CoV-2) and emerged as a pandemic in 2020. Thus, there is an urgent need to screen and develop an agent to suppress the proliferation of viral particles of SARS-CoV-2, and several drugs have entered clinical trial phases to assess their therapeutic potential. The objective of the present study is to screen phytochemicals against the main viral protease using molecular docking studies. The phytochemicals vasicine, vasicinone, vasicinolone, vasicol, vasicolinone, adhatodine, adhavasicinone, aniflorine, anisotine, vasnetine, and orientin from Adhatoda vasica were selected, and the compounds were docked with various viral protein targets, including specific SARS-CoV-2 main protease (PDBID:6Y84), using AutoDock, Schrodinger, Biovia discovery studio, and virtual screening tools. Adhatodine and vasnetine showed a better binding affinity of −9.60 KJ/mol and −8.78 KJ/mol, respectively. In molecular docking simulations for 10 ns, these compounds illustrated strong hydrogen-bonding interactions with the protein active site and induced a potential conformational change in the ligand-binding site. The results were compared with the antiviral drugs nirmatrelvir and ritonavir. These results suggest that these phytochemicals can be studied as potential inhibitors against SARS-CoV-2 protease and may have an antiviral effect on coronavirus. However, further in vitro and in vivo efficacy activity needs to be investigated for these phytochemicals

show abstract

ADME Analysis of Phytochemical Constituents of Psidium guajava

Cited by 19 publications

References 0 publications

In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom

In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom

ADME Webtool for Analysis of Selected Apple Phytochemical Constituents: A Comprehensive Integrated Online Platform

Computer Aided Drug Design Approach to Screen Phytoconstituents of Adhatoda vasica as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme

Contact Info

Product

Resources

About