Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …
the aid of experimental spectroscopic techniques reveals that this specific combination of …
Investigation on structural, spectroscopic, DFT, biological activity and molecular docking simulation of essential oil Gamma-Terpinene
Density functional theory (DFT) quantum chemical computations were used to explore the
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …
structural and spectroscopic characteristics of the Gamma terpinene molecule in this study …
Docking simulation and ADMET prediction based investigation on the phytochemical constituents of Noni (Morinda citrifolia) fruit as a potential anticancer drug
Morinda citrifolia is a traditional plant used in Asian and African countries for its wide
nutraceutical and therapeutic effects for the treatment of various ailments. The fruit of M …
nutraceutical and therapeutic effects for the treatment of various ailments. The fruit of M …
Antitumor and antimicrobial effect of syringic acid urea cocrystal: Structural and spectroscopic characterization, DFT calculation and biological evaluation
The syringic acid urea (SYRAUA) cocrystal was produced at room temperature using a slow
evaporation approach. The SYRAUA formed as orthorhombic crystal with the Cmca space …
evaporation approach. The SYRAUA formed as orthorhombic crystal with the Cmca space …
Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4‐methoxy‐pyridine‐2‐carboxylic acid, molecular docking studies and investigation of their anti …
Ö Tamer, H Mahmoody, KF Feyzioğlu… - Applied …, 2020 - Wiley Online Library
The first mixed ligand Mn (II) and Cd (II) complexes containing 4‐methoxy‐pyridine‐2‐
carboxylic acid (4‐mpic) and 4, 4′‐dimethyl‐2, 2′‐bipyridine (dmbpy) were synthesized in …
carboxylic acid (4‐mpic) and 4, 4′‐dimethyl‐2, 2′‐bipyridine (dmbpy) were synthesized in …
Pt-Ni@ PC900 hybrid derived from layered-structure Cd-MOF for fuel cell ORR activity
Fuel cell technology is the supreme alternate option for the replacement of fossil fuel in the
current era. Pt alloys can perform well as fuel cell electrodes for being used as catalytic …
current era. Pt alloys can perform well as fuel cell electrodes for being used as catalytic …
Vibrational spectroscopic, molecular docking and density functional theory studies on 2-acetylamino-5-bromo-6-methylpyridine
Conformational and molecular docking analysis of 2-acetylamino-5-bromo-6-methylpyridine
molecule was carried out and the vibrational spectral analysis was also carried out using …
molecule was carried out and the vibrational spectral analysis was also carried out using …
Spectroscopic (FT-IR, FT-Raman, UV-Vis) molecular structure, electronic, molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT …
The structural and various spectroscopic parameter were determined by using quantum
mechanical calculation for Indole-3-carboxylic acid (I3CA) molecule by B3LYP/6–311++ G …
mechanical calculation for Indole-3-carboxylic acid (I3CA) molecule by B3LYP/6–311++ G …
Exploring the synergistic effect of tegafur-syringic acid adduct against breast cancer through DFT computation, spectroscopy, pharmacokinetics and molecular docking …
A Zochedh, K Chandran… - Polycyclic Aromatic …, 2024 - Taylor & Francis
The most prevalent kind of cancer and the main reason for cancer-related deaths in women
is breast cancer. Synergistic drug delivery plays an effective role in the treatment of cancer …
is breast cancer. Synergistic drug delivery plays an effective role in the treatment of cancer …
Experimental and theoretical approaches on structural, spectroscopic (FT‐IR and UV‐Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) …
Novel transition metal‐based complexes that may be of value as biological agents and/or
nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6‐chloropyridine …
nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6‐chloropyridine …