Density functional theory studies of the antioxidants—a review

S Mahmoudi, MM Dehkordi… - Journal of Molecular …, 2021 - Springer
The following review article attempts to compare the antioxidant activity of the compounds.
For this purpose, density functional theory/Becke three-parameter Lee–Yang–Parr …

Roles of virtual screening and molecular dynamics simulations in discovering and understanding antimalarial drugs

SS Duay, RCY Yap, AL Gaitano III, JAA Santos… - International Journal of …, 2023 - mdpi.com
Malaria continues to be a global health threat, with approximately 247 million cases
worldwide. Despite therapeutic interventions being available, patient compliance is a …

Microwave-assisted MgO NP catalyzed one-pot multicomponent synthesis of polysubstituted steroidal pyridines

A Ansari, A Ali, M Asif - New Journal of Chemistry, 2018 - pubs.rsc.org
The present study reports a highly efficient and green synthetic route for the synthesis of
steroidal pyridines. The synthetic methodology involves a microwave-assisted one-pot …

Investigation of inhibitory potential of quercetin to the pyruvate dehydrogenase kinase 3: Towards implications in anticancer therapy

R Dahiya, T Mohammad, S Roy, S Anwar… - International journal of …, 2019 - Elsevier
Abstract Pyruvate dehydrogenase kinase 3 (PDK3) is a mitochondrial protein, has recently
been considered as a potential pharmacological target for varying types of cancer. Here, we …

Steroidal pyrimidines and dihydrotriazines as novel classes of anticancer agents against hormone-dependent breast cancer cells

AM Scherbakov, AV Komkov… - Frontiers in …, 2018 - frontiersin.org
Most breast and prostate tumors are hormone-dependent, making it possible to use
hormone therapy in patients with these tumors. The design of effective endocrine drugs that …

Formation of nitrogen-containing six-membered heterocycles on steroidal ring system: A review

K Sharma, H Kumar - Steroids, 2023 - Elsevier
Steroidal heterocyclic compounds constitute interesting and promising scaffolds for drug
discovery as they have displayed diverse chemical reactivity and several types of biological …

The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives

C Ramírez-Martínez, LA Zárate-Hernández… - Computational and …, 2023 - Elsevier
The present study explores the use of global and local quantum reactivity descriptors and
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …

The influence of piperine on oxidation-induced porcine myofibrillar protein gelation behavior and fluorescent advanced glycation end products formation in model …

L Yu, X Zhang, W Sun, G Shen, Y Yang, M Zeng - Food Chemistry, 2023 - Elsevier
This study investigated the effects of piperine on oxidation-induced porcine myofibrillar
protein (MP) gelation behavior and fluorescent advanced glycation end products (fAGEs) …

Inhibitory kinetics and mechanism of rifampicin on α-glucosidase: Insights from spectroscopic and molecular docking analyses

MZ Lin, WM Chai, YL Zheng, Q Huang… - International journal of …, 2019 - Elsevier
Abstract α-Glucosidase is a critical enzyme associated with diabetes mellitus, and the
inhibitors of the enzyme play important roles in the treatment of the disease. In this study, the …

Cholesterol-based compounds: recent advances in synthesis and applications

HMT Albuquerque, CMM Santos, AMS Silva - Molecules, 2018 - mdpi.com
This review reports on the latest developments (since 2014) in the chemistry of cholesterol
and its applications in different research fields. These applications range from drug delivery …