Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations
SP Kadaoluwa Pathirannahalage… - Journal of Chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
Multivariate statistical analysis methods in QSAR
The emphasis of this review is particularly on multivariate statistical methods currently used
in quantitative structure–activity relationship (QSAR) studies. The mathematical methods for …
in quantitative structure–activity relationship (QSAR) studies. The mathematical methods for …
Experimental, computational and chemometrics studies of BSA-vitamin B6 interaction by UV–Vis, FT-IR, fluorescence spectroscopy, molecular dynamics simulation …
The interaction of pyridoxine (Vitamin B6) with bovine serum albumin (BSA) is investigated
under pseudo-physiological conditions by UV–Vis, fluorescence and FTIR spectroscopy …
under pseudo-physiological conditions by UV–Vis, fluorescence and FTIR spectroscopy …
Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of …
A computational approach to designing a peptide-based ligand for the purification of human
serum albumin (HSA) was undertaken using molecular docking and molecular dynamics …
serum albumin (HSA) was undertaken using molecular docking and molecular dynamics …
Docking and QSAR studies of 1, 4-dihydropyridine derivatives as anti-cancer agent
S Mollazadeh, J Shamsara, M Iman… - Recent Patents on …, 2017 - ingentaconnect.com
Background: The multidrug resistance (MDR) of cancer cells has become a great barrier to
the success of chemotherapy. Objective: In this study, quantitative structure activity …
the success of chemotherapy. Objective: In this study, quantitative structure activity …
Griseofulvin derivatives: Synthesis, molecular docking and biological evaluation
V Kartsev, A Geronikaki, A Petrou… - Current Topics in …, 2019 - ingentaconnect.com
Background: Griseofulvin-a mold metabolite produced by Penisilium griseofulvum is known
as an antifungal drug. Objective: Thus, the goal of this paper is the design and synthesis of …
as an antifungal drug. Objective: Thus, the goal of this paper is the design and synthesis of …
Characterization of the interaction of glycyrrhizin and glycyrrhetinic acid with bovine serum albumin by spectrophotometric-gradient flow injection titration technique …
In this research, the interactions of glycyrrhizin (GL) and glycyrrhetinic acid (GA) with bovine
serum albumin (BSA) have been investigated by the novel method of spectrophotometric …
serum albumin (BSA) have been investigated by the novel method of spectrophotometric …
Probing the origin of dihydrofolate reductase inhibition via proteochemometric modeling
S Hariri, JB Ghasemi, F Shirini… - Journal of …, 2019 - Wiley Online Library
Dihydrofolate reductase (DHFR) is an essential enzyme in the folate metabolism pathway
and an important target of antineoplastic, antimicrobial, antiprotozoal, and antiinflammatory …
and an important target of antineoplastic, antimicrobial, antiprotozoal, and antiinflammatory …
Prediction of cytotoxic activity of a series of 1H-pyrrolo [2, 3-b] pyridine derivatives as possible inhibitors of c-Met using molecular fingerprints
T Damghani, K Mashayekh, S Pirhadi… - Journal of Receptors …, 2019 - Taylor & Francis
Cancer is a leading cause of death all over the world. HGF/MET signaling pathway is
involved in many cancers and its inhibition has great potential as an effective therapeutic …
involved in many cancers and its inhibition has great potential as an effective therapeutic …
Identification of essential 2D and 3D chemical features for discovery of the novel tubulin polymerization inhibitors
F Azimi, JB Ghasemi, L Saghaei… - Current topics in …, 2019 - ingentaconnect.com
Background: Tubulin polymerization inhibitors interfere with microtubule assembly and their
functions lead to mitotic arrest, therefore they are attractive target for design and …
functions lead to mitotic arrest, therefore they are attractive target for design and …