Antiviral Flavonoids: A Natural Scaffold with Prospects as Phytomedicines against SARS-CoV2
C Saha, R Naskar, S Chakraborty - Mini Reviews in Medicinal …, 2024 - ingentaconnect.com
Flavonoids are vital candidates to fight against a wide range of pathogenic microbial
infections. Due to their therapeutic potential, many flavonoids from the herbs of traditional …
infections. Due to their therapeutic potential, many flavonoids from the herbs of traditional …
High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling
CL Strope, K Mansouri, HJ Clewell III… - Science of The Total …, 2018 - Elsevier
Chemical ionization plays an important role in many aspects of pharmacokinetic (PK)
processes such as protein binding, tissue partitioning, and apparent volume of distribution at …
processes such as protein binding, tissue partitioning, and apparent volume of distribution at …
Predicting pKa of the carboxylic acid group in water solutions of amino acids based on molecular structures using machine learning QSPR methods
A Fazeli, M Karimzadeh - Materials Today Communications, 2023 - Elsevier
Amino acids as biomolecules are essential building blocks of proteins, which are
fundamental to life and living organisms. The pKa values of amino acid residues in proteins …
fundamental to life and living organisms. The pKa values of amino acid residues in proteins …
QSPR study to predict some of quantum chemical properties of anticancer imidazo [4, 5‐b] pyridine derivatives using genetic algorithm multiple linear regression and …
M Jafari, T Momeni Isfahani, F Shafiei… - … Journal of Quantum …, 2024 - Wiley Online Library
Pyridine and its derivatives have been applied clinically for the treatment of a wide range of
diseases and in the synthesis of novel drugs. In the present work, imidazo [4, 5‐b] pyridine …
diseases and in the synthesis of novel drugs. In the present work, imidazo [4, 5‐b] pyridine …
Calculation of VS,max and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids
G Caballero-García, G Mondragón-Solórzano… - Molecules, 2018 - mdpi.com
The theoretical calculation of p K a values for Brønsted acids is a challenging task that
involves sophisticated and time-consuming methods. Therefore, heuristic approaches are …
involves sophisticated and time-consuming methods. Therefore, heuristic approaches are …
Quantitative modeling for prediction of thermodynamic properties of some pyridine derivatives using molecular descriptors and genetic algorithm‐multiple linear …
M Hajibabaei, F Shafiei… - Journal of the Chinese …, 2020 - Wiley Online Library
Pyridines are compounds with a wide range of biological activities and they are the basis of
several groups of drugs. In this study, the relationship between molecular descriptors and …
several groups of drugs. In this study, the relationship between molecular descriptors and …