Results 181 to 190 of about 10,449 (207)

SwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives

Computational Biology and Chemistry
Research suggests curcumin's safety and efficacy, prompting interest in its use for treating and preventing various human diseases. The current study aimed to predict drag ability of methyl substituted curcumin derivatives (BL1 to BL4) using SwissADME and Density Functional Theory (DFT) approaches. The curcumin derivatives investigated mostly adhere to
Goncagül Serdaroğlu, Prof. Dr. Haroon Khan   +1 more
exaly   +3 more sources

Datawarrior and SwissADME physicochemical parameters.

2022
Tabla de datos.
openaire   +1 more source

Drug like potential of Daidzein using SwissADME prediction: In silico Approaches

PHYTONutrients, 2023
In the early stages of drug development, predicting the drug candidates' absorption, distribution, metabolism, and elimination (ADME) profiles prior to their synthesis may help in the selection of potential candidates. Since in-vivo ADME assessment is proven to be expensive, time-consuming, and involved animal studies, in-vitro ADME analysis is ...
openaire   +1 more source

Pyrazolo[5,1‐ b ]quinazolines and Their Bis‐analogues Linked to Different Spacers: Regioselective Synthesis, Antibacterial Screening and SwissADME Prediction Study

ChemistrySelect, 2023
Abstract The regioselective synthesis of a new series of pyrazolo[5,1‐ b ]quinazolines was carried out using a three‐component protocol. The protocol involved the reaction of the appropriate benzaldehydes, dimedone, and 1 H ‐pyrazole ...
Sherif M. H. Sanad, Ahmed E. M. Mekky, Ahmed A M. Ahmed   +2 more
openaire   +1 more source

Molecular Docking, Drug-Likeness and SwissADME Evaluations of the Interactions of 2’-Substituted Triclosan Derivatives with Plasmodium falciparum Enoyl-Acyl Carrier Protein Reductase

Malaysian Journal of Pharmaceutical Sciences, 2022
The orthodox process of investigating lead molecules is a lengthy and laborious one that in most cases leads to minimal success. Molecular docking analysis provides an alternative path to drug discovery through the interactions of two or more complexes.
Zakari Ya’u Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Stephen Eyije Abechi, Sulaiman Isyaku   +4 more
exaly   +2 more sources

SWISSADME PREDICTIONS OF PHARMACOKINETICS AND DRUG-LIKENESS PROPERTIES OF 5-FLUOROURACIL (5FU)

Iarjset
exaly   +2 more sources

Comprehensive Chemical Profiling of Moringa oleifera Leaves Extracts by LC–MS/MS Followed by In Silico ADMET Prediction Using SwissADME

Biomedical Chromatography
ABSTRACTThis study analyses the nutritional and medicinal properties of Moringa oleifera leaves from sub‐Saharan Africa using HPLC–PDA–ESI‐MS. A method for simultaneous polyphenol quantification was developed to understand how different habitats influence the quality and polyphenolic profile of M. oleifera.
Abdelhadi Seghir, Meriem Mokhtar, Khaldun M. Al Azzam, Bounoua Nadia, Erdi Can Aytar, Amel Saad, Touati Boumediene   +6 more
openaire   +2 more sources

Computational Pharmacology and Pharmacokinetics of Betanin: An Integrated ADMET, SwissADME, DFT, and Target Prediction Study

Betanin, a natural red pigment of the betalain family found in Beta vulgaris (beetroot), has gained increasing attention for its strong antioxidant, anti-inflammatory, and potential antidiabetic activities. Despite its promising pharmacological effects, poor oral bioavailability and limited systemic exposure restrict its therapeutic development ...
openaire   +1 more source

In Silico Evaluation of Daechualkaloid A Maltoxazine as a Potential Acetylcholinesterase Inhibitor for Alzheimer's Disease: A Docking, DFT, and SwissADME-Based Study

PHYTONutrients
Abstract Daechualkaloid A Maltoxazine, a naturally occurring alkaloid, is a known medicinal plant used in Asia traditional medicine for different diseases. In this study, we performed density functional theory (DFT) calculations using the Gaussian 09W software package at the level of B3LYP using 6-311G** basis set and molecular docking for determining
Muhammad Mujtaba, null Farhana Ahmad, null Manahil Fatima   +2 more
exaly   +2 more sources

Pharmacokinetic Evaluation of Sulfadicramide through SwissADME: A Computational Insight into Drug-Likeness and Bioavailability

Sulfadicramide, a sulfonamide derivative known for its antibacterial properties, was evaluated for its pharmacokinetic characteristics through an in silico approach. The ADME profile of the compound was systematically characterized using the SwissADME web tool, which integrates multiple predictive models for drug-likeness, bioavailability, and ...
openaire   +1 more source