AI-driven prediction of drug activity against Toxoplasma gondii: Data augmentation and deep neural networks for limited datasets by Natalia V. Karimova, Ravithree D. Senanayake

“…This Artificial Intelligence (AI)-driven Quantitative Structure-Activity Relationship (QSAR) study applies deep neural networks (DNNs) to predict pIC50 values for potential inhibitors, using 2D and 3D molecular descriptors and fingerprints. …”
Get full text

Curcumin mimics of potential chemoprevention with NQO1 induction properties by Dalia R. Aboshouk, Ahmed R. Hamed, Siva S. Panda, Mohamed S. Bekheit, M. Adel Youssef, Adel S. Girgis

“…Molecular modeling studies (including QSAR, molecular docking and molecular dynamics) were accessed supporting the observed biological profiles.…”
Get full text

In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants by Saurav Katuwal, Siddha Raj Upadhyaya, Rishab Marahatha, Asmita Shrestha, Bishnu P. Regmi, Karan Khadayat, Saroj Basnet, Ram Chandra Basnyat, Niranjan Parajuli

“…The top 10 best-docked coumarins were further analyzed to understand their binding interactions against the spike proteins of other variants (wild-type, Alpha, Beta, Gamma, and Delta), and these studies also demonstrated decent binding energies. Physicochemical, QSAR, and pharmacokinetics analyses of the coumarins revealed wedelolactone as the best inhibitor of the spike protein with ideal Lipinski’s drug-likeness and optimal ADMET properties. …”
Get full text

Mathematical modeling and QSPR analysis of hepatitis treatment drugs through connection indices an innovative approach by Khalil Hadi Hakami, Abdul Rauf Khan, Muhammad Ali

“…Topological indices establish the correlation between molecular characteristics, such as physical, chemical, thermodynamic, and biological activity, and their corresponding chemical structures in Quantitative Structure-Property Relationships (QSPR) and Quantitative Structure-Activity Relationships (QSAR).Hepatitis, in its advanced stages, can lead to the development of mental illnesses. …”
Get full text

A computational approach to drug design for multiple sclerosis via QSPR modeling, chemical graph theory, and multi-criteria decision analysis by Fozia Bashir Farooq, Nazeran Idrees, Esha Noor, Nouf Abdulrahman Alqahtani, Muhammad Imran

“…Quantitative structure-activity relationship (QSAR) modeling using topological indices derived from chemical graph theory is a promising approach to rationally design new drugs for MS. …”
Get full text

Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment by Muneeba Mansha, Sarfraz Ahmad, Zahid Raza

“…Topological indices are used to estimate the bioactivity of chemical compounds in QSAR/QSPR studies. In general, with the use of the quantitative structure-property relationship (QSPR), topological indices are numerical values that are connected to the chemical drug structures and are used to predict their reactivity, stability, and properties. …”
Get full text

Synthesis of Novel VO(II)-Perimidine Complexes: Spectral, Computational, and Antitumor Studies by Gamil A. Al-Hazmi, Khlood S. Abou-Melha, Nashwa M. El-Metwaly, Kamel A. Saleh

“…Essential parameters were computed based on frontier energy gaps with all compounds. QSAR parameters were also obtained to give another side of view about the biological approach with the priority of the L3 ligand. …”
Get full text

Systematic Study of Steroid Drugs’ Ability to Cross Biomembranes—The Possible Environmental Impact and Health Risks Associated with Exposure During Pregnancy by Anna W. Sobańska, Aleksandra Orlikowska, Karolina Famulska, Lovro Bošnjak, Domagoj Bosiljevac, Aleksandra Rasztawicka, Andrzej M. Sobański

“…Thirty-seven steroid drugs of different types were investigated in silico for their environmental and pharmacokinetic properties (partition between soil and water, bioaccumulation in aquatic organisms, ability to be absorbed from the gastrointestinal tract and to cross biological barriers—skin, blood–brain barrier and placenta) using on-line tools and novel QSAR models. The same drugs were studied by Molecular Docking in the context of their ability to interact with two enzymes—glutathione S-transferase (GST) and human N-acetyltransferase 2 (NAT2), which are involved in the placenta’s protective system against harmful xenobiotics. …”
Get full text

A Comparative Study of the In Vitro Intestinal Permeability of Pinnatoxins and Portimine by Rachelle Lanceleur, Vincent Hort, Marion Peyrat, Denis Habauzit, Andrew I. Selwood, Valérie Fessard

“…The experimental results were compared to predictions obtained by QSAR tools. Although only qualitative, our results suggest that some of these compounds may be more likely to be distributed throughout the body. …”
Get full text

Design, Structure–Activity Relationships, and Computational Modeling Studies of a Series of α-Helix Biased, Ultra-Short Glucagon-like Peptide-1 Receptor Agonists by Jonathon R. Sawyer, Joseph A. Audie, Jon Swanson, David Diller, Solimar Santiago, Valentin K. Gribkoff, Allison Ackerman, Victor J. Hruby, Gianpaolo Gobbo, Michael A. Bellucci, William A. Glauser, Brad L. Pentelute, Tomi K. Sawyer

“…Furthermore, the development of a quantitative structure–activity relationship (QSAR) model to analyze these findings is described in this study.…”
Get full text

Health Risk Assessment of Chemicals: From Bulk to Nano by Soqrat Omari Shekaftik, Jamal Biganeh, Maedeh Hosseinzadeh, Hamidreza Jafari Nodoushan, Neda Mehrparvar

“…EPA Model, Monte-Carlo Simulation, Physiologically Based Pharmacokinetic (PBPK) Modeling, Quantitative Structure-Activity Relationship (QSAR) Models, Probabilistic Risk Assessment (PRA), Life Cycle Impact Assessment (LCIA), and Biologically Based Dose-Response (BBDR) Models, are among the most important quantitative methods for assessing the health risk of chemicals. …”
Get full text

Pharmacognostic analysis and antimalarial evaluation of quercetin in Ilex umbellulata bark using HPTLC, in vitro screening, molecular docking, and network pharmacology by James H. Zothantluanga, Dipak Chetia, Yasangam Umbon, T. C. Lalhriatpuii, Dhritiman Roy, Nidahun Lamare, Salem Lalvenhimi

“…With a mobile phase of toluene: ethyl acetate: formic acid (5:4:0.2 v/v), the validated TLC densitometric studies revealed the presence of 2.07 mg of quercetin (R f = 0.477 ± 0.005) in 100 mg of 80% MeOH bark extract of I. umbellulata. JazQSAR web tool previously developed by us predicts the IC50 of quercetin against Plasmodium falciparum as 3.88 ± 0.35 µM, which was not far from the practically observed value for quercetin. …”
Get full text

Computing Topological Indices and Polynomials of the Rhenium Trioxide by Shahid Imran, Muhammad Mudassar Raza, Niat Nigar, Syed Ajaz K. Kirmani, Fikre Bogale Petros

“…These topological indices are used to model quantitative structure relationships QSARs, which are connections between the work of biological or other molecular structures and the chemical structures. …”
Get full text