Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity

Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)

(2016) Alejandro Morales-Bayuelo   JOURNAL OF MOLECULAR MODELING

Vibrational spectroscopic studies, Fukui functions, HOMO-LUMO, NLO, NBO analysis and molecular docking study of (E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one, a potential precursor to bioactive agents

(2016) Reem I. Al-Wabli et al.   JOURNAL OF MOLECULAR STRUCTURE

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

De Novo Design of Non-coordinating Indolones as Potential Inhibitors for Lanosterol 14-α-Demethylase (CYP51)

(2014) Rodolfo González-Chávez et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

Terpenoid mosquito repellents: A combined DFT and QSAR study

(2013) Jie Song et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Determining Chemical Reactivity Driving Biological Activity from SMILES Transformations: The Bonding Mechanism of Anti-HIV Pyrimidines

(2013) Mihai Putz et al.   MOLECULES

Variational principles for mechanistic quantitative structure–activity relationship (QSAR) studies: application on uracil derivatives’ anti-HIV action

(2013) Mihai V. Putz et al.   STRUCTURAL CHEMISTRY

Fungal cytochrome P450 sterol 14α-demethylase (CYP51) and azole resistance in plant and human pathogens

(2012) Rayko Becher et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

The biology and chemistry of antifungal agents: A review

(2012) Muthu K Kathiravan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

(2012) Luis R. Domingo et al.   RSC Advances

A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

(2010) Menjun Zhu et al.   CHEMOSPHERE

Epidemiology of Opportunistic Fungal Infections in Latin America

(2010) Marcio Nucci et al.   CLINICAL INFECTIOUS DISEASES

Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations

(2009) Li Zhang et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Evaluation of new thiadiazoles and benzothiazoles as potential radioprotectors: Free radical scavenging activity in vitro and theoretical studies (QSAR, DFT)

(2009) Caroline Prouillac et al.   FREE RADICAL BIOLOGY AND MEDICINE

Atomic Fukui indices and orbital hardnesses of adenine, thymine, uracil, guanine and cytosine from density functional computations

(2009) T. Mineva et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity

(2009) Sofie Van Damme et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM