| Title |
Halogen-directed drug design for Alzheimer’s disease: a combined density functional and molecular docking study
|
|---|---|
| Published in |
SpringerPlus, August 2016
|
| DOI | 10.1186/s40064-016-2996-5 |
| Pubmed ID | |
| Authors |
Adhip Rahman, Mohammad Tuhin Ali, Mohammad Mahfuz Ali Khan Shawan, Mohammed Golam Sarwar, Mohammad A. K. Khan, Mohammad A. Halim |
| Abstract |
A series of halogen-directed donepezil drugs has been designed to inhibit acetyl cholinesterase (AChE). Density Functional theory (DFT) has been employed to optimize the chair as well as boat conformers of the parent drug and modified ligands at B3LYP/MidiX and B3LYP/6-311G + (d,p) level of theories. Charge distribution, dipole moment, enthalpy, free energy and molecular orbitals of these ligands are also investigated to understand how the halogen-directed modifications impact the ligand structure and govern the non-bonding interactions with the receptors. Molecular docking calculation has been performed to understand the similarities and differences between the binding modes of unmodified and halogenated chair-formed ligands. Molecular docking indicated donepezil and modified ligands had non-covalent interactions with hydrophobic gorges and anionic subsites of AChE. The -CF3-directed ligand possessed the most negative binding affinity. Non-covalent interactions within the ligand-receptor systems were found to be mostly hydrophobic and π- stacking type. F, Cl and -CF3 containing ligands emerge as effective and selective AChE inhibitors, which can strongly interact with the two active sites of AChE. In addition, we have also investigated selected pharmacokinetic parameters of the parent and modified ligands. |
Mendeley readers
The data shown below were compiled from readership statistics for 73 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 1% |
| Unknown | 72 | 99% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Master | 16 | 22% |
| Student > Ph. D. Student | 13 | 18% |
| Student > Bachelor | 8 | 11% |
| Researcher | 5 | 7% |
| Student > Doctoral Student | 4 | 5% |
| Other | 8 | 11% |
| Unknown | 19 | 26% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 22 | 30% |
| Biochemistry, Genetics and Molecular Biology | 8 | 11% |
| Pharmacology, Toxicology and Pharmaceutical Science | 7 | 10% |
| Materials Science | 3 | 4% |
| Agricultural and Biological Sciences | 2 | 3% |
| Other | 7 | 10% |
| Unknown | 24 | 33% |
Attention Score in Context
This research output has an Altmetric Attention Score of 8. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 16 February 2024.
All research outputs
#4,266,061
of 23,495,502 outputs
Outputs from SpringerPlus
#252
of 1,855 outputs
Outputs of similar age
#74,808
of 358,253 outputs
Outputs of similar age from SpringerPlus
#43
of 218 outputs
Altmetric has tracked 23,495,502 research outputs across all sources so far. Compared to these this one has done well and is in the 81st percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 1,855 research outputs from this source. They typically receive a little more attention than average, with a mean Attention Score of 5.8. This one has done well, scoring higher than 86% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 358,253 tracked outputs that were published within six weeks on either side of this one in any source. This one has done well, scoring higher than 78% of its contemporaries.
We're also able to compare this research output to 218 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 80% of its contemporaries.