Computer-based tools for structural characterizations and activity specifications of natural products: a quick review
H Zandi, K Harismah - Lab-in-Silico, 2021 - sciengpub.ir
Natural products have been always known for their benefits for supplying food and drug for
human kind survival for whole history. Using original forms of such compounds or their …
human kind survival for whole history. Using original forms of such compounds or their …
Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewater
The possible interactions between some divalent heavy metals and chitosan/graphene
oxide (Cs/GO) were studied by density functional theory (DFT) at B3LYP level with LANL2DZ …
oxide (Cs/GO) were studied by density functional theory (DFT) at B3LYP level with LANL2DZ …
Interactions of fluorouracil by CNT and BNNT: DFT analyses
R Faramarzi, M Falahati, M Mirzaei - Advanced Journal of Science and …, 2020 - sciengpub.ir
The effects carbon nanotube (CNT) and boron nitride nanotube (BNNT) have been
examined on the properties of fluorouracil (FU) anti-cancer drug in CNT-FU and BNNT-FU …
examined on the properties of fluorouracil (FU) anti-cancer drug in CNT-FU and BNNT-FU …
Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol
Silver cluster decorated graphene quantum dots act as efficient electrochemical sensors for
the detection of nitroaromatic compounds due to their unique electronic properties. Herein …
the detection of nitroaromatic compounds due to their unique electronic properties. Herein …
[HTML][HTML] Redox Active Organic-Carbon Composites for Capacitive Electrodes: A Review
The pressing concerns of environmental sustainability and growing needs of clean energy
have raised the demands of carbon and organic based energy storage materials to a higher …
have raised the demands of carbon and organic based energy storage materials to a higher …
A sumanene-chitosan scaffold for the adsorption of niraparib anticancer: DFT insights into the drug delivery
M Nezamabadi, E Balali, M Qomi - Inorganic Chemistry Communications, 2023 - Elsevier
Two representative models of sumanene-chitosan conjugated scaffolds (SChit1 and SChit2)
were investigated for adsorbing the niraparib (Nir) anticancer substance for approaching the …
were investigated for adsorbing the niraparib (Nir) anticancer substance for approaching the …
[PDF][PDF] Lithium adsorption at the C20 fullerene-like cage: DFT approach
K Harismah, OM Ozkendir… - Advanced Journal of …, 2020 - researchgate.net
Adsorption of neutral and cationic forms of lithium (Li) atom have been examined at the
surface of pristine C20 and boron/nitrogen doped (C12B8 and C12N8) fullerene-like cages …
surface of pristine C20 and boron/nitrogen doped (C12B8 and C12N8) fullerene-like cages …
[HTML][HTML] Controlled supramolecular interaction to enhance the bioavailability of hesperetin to targeted cancer cells through graphyne: a comprehensive in silico study
In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the
hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is …
hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is …
[HTML][HTML] Acid-free hydrothermal-extraction and molecular structure of carbon quantum dots derived from empty fruit bunch biochar
N Jamaludin, TL Tan, ASK Zaman, AR Sadrolhosseini… - Materials, 2020 - mdpi.com
Carbon quantum dots (CQD) have great potential to be used in various applications due to
their unique electrical and optical properties. Herein, a facile, green and eco-friendly …
their unique electrical and optical properties. Herein, a facile, green and eco-friendly …
Molecular interactions of indomethacin and amino acids: computational approach
A Parkan, M Mirzaei, N Tavakoli… - Main Group …, 2022 - content.iospress.com
Molecular interactions of indomethacin (IND) and amino acids (AA) were investigated in this
work by employing the computational approaches. To this aim, the models of IND-AA were …
work by employing the computational approaches. To this aim, the models of IND-AA were …