Theoretical calculations of molecular descriptors for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against gastric cancer cell line (MGC-803): DFT …
Abstracts This work used quantum chemical method via DFT to calculate molecular
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …
descriptors for the development of QSAR model to predict bioactivity (IC 50-50% inhibition …
[HTML][HTML] Electronic properties' modulation of D–A–A via fluorination of 2-cyano-2-pyran-4-ylidene-acetic acid acceptor unit for efficient DSSCs: DFT-TDDFT approach
Considerable attentions have been drawn towards modulation of organic dyes with the goal
of realizing effectual dye-sensitized solar cells using density functional theory (DFT). In this …
of realizing effectual dye-sensitized solar cells using density functional theory (DFT). In this …
Tailoring of energy levels in (2Z)-2-cyano-2-[2-[(E)-2-[2-[(E)-2-(p-tolyl)vinyl]thieno[3,2-b]thiophen-5-yl]vinyl]pyran-4-ylidene]acetic acid derivatives via conjugate …
Density functional theory (DFT) was employed to investigate the role of fused thiophene and
bridged thiophene π-linkers as well as acceptor unit fluorination in modifying the properties …
bridged thiophene π-linkers as well as acceptor unit fluorination in modifying the properties …
[PDF][PDF] Molecular modeling insights into bioactivities of Head-to-tail cyclic peptides: potential sedoheptulose-7-Phosphate isomerase inhibitors
Burkholderia pseudomallei is the Gram-negative bacterium that cause infection termed
“Melioidosis”[ 1, 2]. It widely dominates soil as well as water surface and could easily be …
“Melioidosis”[ 1, 2]. It widely dominates soil as well as water surface and could easily be …
[HTML][HTML] In-silico investigation of oxoaporphine alkaloids of Xylopia aethiopica against SARS-COV-2 main protease
BT Ogunyemi, OO Oderinlo - AROC in Natural Products Research, 2022 - arocjournal.com
Background: The ongoing coronavirus pandemic poses a significant social, economic, and
health threat worldwide. The situation is exacerbated further by vaccine hesitancy and the …
health threat worldwide. The situation is exacerbated further by vaccine hesitancy and the …
[HTML][HTML] Dataset on Insilico approaches for 3, 4-dihydropyrimidin-2 (1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor
Abstract Series of anti-Staphylococcus aureus were studied via quantum chemical method
and several molecular descriptors were obtained which were further used to develop QSAR …
and several molecular descriptors were obtained which were further used to develop QSAR …
Molecular docking of the inhibitory activities of triterpenoids of Lonchocarpus cyanescens against ulcer
Ulcer is one of the life threatening diseases. It is an open sore on an external or internal
surface of the body caused by a break in the skin or mucous membrane which fails to heal …
surface of the body caused by a break in the skin or mucous membrane which fails to heal …
[PDF][PDF] Studies of 1, 4-dihydropyridine derivatives for anti-breast cancer (MCF-7) activities: Combinations of DFT-QSAR and docking methods
OK Abel, S Banjo - New York Sci. J, 2016 - academia.edu
A series of 1, 4-dihydropyridine (1, 4-DHP) derivatives were studied for inhibitory activity
against human breast cancer (MCF-7) cell using Density Functional theory (DFT) …
against human breast cancer (MCF-7) cell using Density Functional theory (DFT) …
[PDF][PDF] In-vitro investigation on selected compounds in Annona muricata seed: A potential SARS-CoV nsp12 polymerase inhibitors down regulating 2019-nCoV
OA Kolawole, OE Kolawole, OT Marbel… - Int. J. Trad. Nat …, 2020 - researchgate.net
Coronaviruses are dangerous micro-organism that attacks both the young and adults. Some
are responsible for trifling diseases that occur in human respiratory organ while the famous …
are responsible for trifling diseases that occur in human respiratory organ while the famous …
[PDF][PDF] Theoretical Study on Structure and Electronic Properties of 4H-Cyclopenta [2, 1-b, 3; 4-b'] dithiopene S-oxide and Its CCl2 and CF2 Bridged Derivatives
Quantum chemical calculations using semi-empirical, ab initio, density functional theory
(DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta [2, 1-b, 3; 4-b'] …
(DFT) and Møller plesset (MP2) methods were performed on 4H-Cyclopenta [2, 1-b, 3; 4-b'] …