An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations
Studies of the geometrical, vibration, absorption and physicochemical properties of 2-deoxy-
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …
D-glucose with and without metal clusters are reported using the DFT method. 2-Deoxy-D …
Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents
Abstract A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using …
Experimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co (II), Ni (II) and Cu (II) Schiff base metal …
RV Sakthivel, P Sankudevan, P Vennila… - Journal of Molecular …, 2021 - Elsevier
A new novel Cobalt, Nickel and Copper metal complexes were synthesized from Schiff base
ligand of 2, 2′-((1E, 1′ E)-((4-nitro-1, 2-phenylene) bis (azanylylidene)) bis …
ligand of 2, 2′-((1E, 1′ E)-((4-nitro-1, 2-phenylene) bis (azanylylidene)) bis …
Structural, spectral, molecular docking, and molecular dynamics simulations of phenylthiophene-2-carboxylate compounds as potential anticancer agents
P Vennila, JS Al-Otaibi, G Venkatesh… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Important biological compounds, namely, methyl 3-amino-4-(4-bromophenyl) thiophene-2-
carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl) thiophene-2-carboxylate …
carboxylate (BPTC) and methyl 3-amino-4-(4-chlorophenyl) thiophene-2-carboxylate …
Synthesis and spectroscopic characterization of schiff base metal complexes, biological activity, and molecular docking studies
New cobalt (II), copper (II), and zinc (II) Schiff metal complexes were synthesized by the
condensation reaction of 4-nitrobenzene-1, 2-diamine with 3–4-(diethylamino)-2 …
condensation reaction of 4-nitrobenzene-1, 2-diamine with 3–4-(diethylamino)-2 …
Green phosphorene as a promising biosensor for detection of furan and p-xylene as biomarkers of disease: a DFT study
In this work, Green Phosphorene (GP) monolayers are studied as an electronic sensing
element for detecting prostate cancer biomarkers from human urine. The adsorption of furan …
element for detecting prostate cancer biomarkers from human urine. The adsorption of furan …
Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3, 6-difluoro-p-xylene, 3, 6-dichloro-p-xylene and 3, 6-dibromo-pxylene: DFT study
This study explains the vibration and interaction of p-xylene and effect of three elements
(fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of …
(fluorine, chlorine and bromine) of the halogen family substitution on it. Basic chemistry of …
Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl) methyl) …
A novel Mannich base based compound namely 1-(4-ethylpiperazin-1-yl)(2-hydroxyphenyl)
methyl) naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP …
methyl) naphthalene-2-ol (MNP) has been synthesized by a condensation reaction. MNP …
Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co (II …
Abstract (E)-N-(2-methoxy benzylidene) anthracene-2-amine (Schiff base) and its metal
complexes of Co (II), Cu (II) and Zn (II) have been synthesized and characterized using …
complexes of Co (II), Cu (II) and Zn (II) have been synthesized and characterized using …
Meta-hybrid density functional theory prediction of the reactivity, stability, and IGM of azepane, oxepane, thiepane, and halogenated cycloheptane
The application of plain cycloalkanes and heterocyclic derivatives in the synthesis of
valuable natural products and pharmacologically active intermediates has increased …
valuable natural products and pharmacologically active intermediates has increased …