Development of In Silico Protocols to Predict Structural Insights into the Metabolic Activation Pathways of Xenobiotics

Structural Insight into the Mechanism of Dibenzo[a,l]pyrene and Benzo[a]pyrene-Mediated Cell Proliferation Using Molecular Docking Simulations

(2017) M. Kalim A. Khan et al.   Interdisciplinary Sciences-Computational Life Sciences

Effects of Black Raspberry Extract and Protocatechuic Acid on Carcinogen-DNA Adducts and Mutagenesis, and Oxidative Stress in Rat and Human Oral Cells

(2016) J. B. Guttenplan et al.   Cancer Prevention Research

Induction of apoptosis and downregulation of ERα in DMBA-induced mammary gland tumors in Sprague–Dawley rats by synthetic 3,5-disubstituted isoxazole derivatives

(2016) Hanumappa Ananda et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Inhibition of human and rat CYP1A1 enzyme by grapefruit juice compounds

(2016) Rebeca Santes-Palacios et al.   TOXICOLOGY LETTERS

Evaluation and Elucidation Studies of Natural Aglycones for Anticancer Potential using Apoptosis-Related Markers: An In silico Study

(2016) Salman Akhtar et al.   Interdisciplinary Sciences-Computational Life Sciences

Arginine side chain interactions and the role of arginine as a gating charge carrier in voltage sensitive ion channels

(2016) Craig T. Armstrong et al.   Scientific Reports

Effect of phytochemical intervention on dibenzo[a,l]pyrene-induced DNA adduct formation

(2015) Gilandra K. Russell et al.   MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS

Arginine: Its pKavalue revisited

(2015) Carolyn A. Fitch et al.   PROTEIN SCIENCE

Cytochrome P450 1b1 in polycyclic aromatic hydrocarbon (PAH)-induced skin carcinogenesis: Tumorigenicity of individual PAHs and coal-tar extract, DNA adduction and expression of select genes in the Cyp1b1 knockout mouse

(2015) Lisbeth K. Siddens et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Carcinogenic polycyclic aromatic hydrocarbons induce CYP1A1 in human cells via a p53-dependent mechanism

(2014) Laura E. Wohak et al.   ARCHIVES OF TOXICOLOGY

Examining Electrostatic Preorganization in Monoamine Oxidases A and B by Structural Comparison and pKa Calculations

(2014) Matej Repič et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dietary phytochemicals as potent chemotherapeutic agents against breast cancer: Inhibition of NF-κB pathway via molecular interactions in rel homology domain of its precursor protein p105

(2014) MSalman Khan et al.   Pharmacognosy Magazine

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

(2014) Matej Repič et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

In vitro metabolism of benzo[a]pyrene and dibenzo[def,p]chrysene in rodent and human hepatic microsomes

(2014) S.R. Crowell et al.   TOXICOLOGY LETTERS

Editorial Board: Biotechnology Journal 1/2013

(2013)   Biotechnology Journal

Mechanisms of oral carcinogenesis induced by dibenzo[a,l]pyrene: An environmental pollutant and a tobacco smoke constituent

(2013) Kun-Ming Chen et al.   INTERNATIONAL JOURNAL OF CANCER

The Different Interactions of Lysine and Arginine Side Chains with Lipid Membranes

(2013) Libo Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B

(2012) Rok Borštnar et al.   Journal of Chemical Theory and Computation

Polycyclic aromatic hydrocarbons as skin carcinogens: Comparison of benzo[a]pyrene, dibenzo[def,p]chrysene and three environmental mixtures in the FVB/N mouse

(2012) Lisbeth K. Siddens et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Arginine residues at internal positions in a protein are always charged

(2011) M. J. Harms et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY