PMID- 35380095
OWN - NLM
STAT- MEDLINE
DCOM- 20230502
LR  - 20230503
IS  - 1538-0254 (Electronic)
IS  - 0739-1102 (Linking)
VI  - 41
IP  - 8
DP  - 2023 May
TI  - A foundational theoreticalAl(12)E(12)(E = N, P) adsorption and quinolone docking 
      study: cage-quinolone pairs, optics and possible therapeutic and diagnostic 
      applications.
PG  - 3630-3646
LID - 10.1080/07391102.2022.2053742 [doi]
AB  - This combined Al(12)E(12) (E = N, P) surface adsorption and docking study 
      describes the new possibility of prospective potential 
      probing(photophysical/optical) and therapy(medicinal/biochemical) with these 
      adsorbent conjugates. DFT investigations were undertaken herein to help generate 
      geometrical models and better understand the possible favorable adsorption 
      energetics. We attempt to explain their adsorption behaviors and docking 
      involving SARS-CoV-2 viruses (PDB)to assess their possible pharmaceutical 
      potential against the pandemic virus (COVID-19). The adsorption behavior of 
      8-hydroxy-2-methylquinoline (MQ) and its halogenated derivatives, 
      5,7-diiodo-8-hydroxy-2-methylquinoline (MQI), 
      5,7-dichloro-8-hydroxy-2-methylquinoline (MQCl), and 
      5,7-dibromo-8-hydroxy-2-methylquinoline (MQBr), with aluminum-nitrogen (AlN), and 
      aluminum-phosphorous (AlP) fullerene-like nanocages is reported. A decrease in 
      the hardness of the nanoclusters when adsorbed with drug molecules resulted in an 
      incrementally improved chemical softness (see e.g., Hard-Soft Acid Base theory) 
      indicating that reactivity of the drug molecule in the resulting complex 
      increases upon cluster chemical adsorption. The energy gap is found to be 
      maximized for AlN-MQ and minimized for AlP-MQI; the reduced density gradient 
      (RDG) iso-surfaces and AIM studies also corroborated this. Therefore, these two 
      were found, respectively, to be the least and most electrically conductive of the 
      species under study. We selected a simple medicinal building block (chelator)in 
      addition to selecting the cluster based on previous literature reports. Important 
      parameters such as gap energies and global indices were determined. We assessed 
      NLO properties. The SARS-CoV-2 virus PDB docking data for 6VW1, 6VYO, 6WKQ, 7AD1, 
      7AOL, 7B3C, were enlisted as ligand targets for studies of docking (PatchDock 
      Server) using the requisite PDB geometries (For the structure of 6VW1, kindly see 
      reference, 2020; For the structure of 6VYO kindly see reference, 2020; For the 
      structure of 6WKQ kindly see reference, 2020; For the structure of 7AD1 kindly 
      see reference, 2021; For the structure of 7AOL kindly see reference, 2021; For 
      the structure of 7B3C kindly see reference, 2021). Such findings indicate that 
      the AlN-drug conjugation have inhibitory effect against these selected 
      receptors.Communicated by Ramaswamy H. Sarma.
FAU - Ullah, Zakir
AU  - Ullah Z
AD  - Department of Chemistry, Molecular Logic Gate Laboratory, Korea Advanced 
      Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.
AD  - Graduate School of Energy, Environment, Water and Sustainability (EEWS) Korea 
      Advanced Institute of Science and Technology (KAIST), Daejeon, Korea.
AD  - Convergence Research Center for Insect Vectors, Division of Life Sciences, 
      College of Life Sciences and Bioengineering, Incheon National University, 
      Incheon, South Korea.
FAU - Sonawane, Prasad M
AU  - Sonawane PM
AD  - Department of Chemistry, Molecular Logic Gate Laboratory, Korea Advanced 
      Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.
AD  - Department of Chemistry & Institute of Biological Interfaces, Sogang University, 
      Seoul, Korea.
FAU - Mary, Y Sheena
AU  - Mary YS
AD  - Thushara, Kollam, Kerala, India.
FAU - Mary, Y Shyma
AU  - Mary YS
AD  - Thushara, Kollam, Kerala, India.
FAU - Yohannan Panicker, C
AU  - Yohannan Panicker C
AD  - Thushara, Kollam, Kerala, India.
FAU - Churchill, David G
AU  - Churchill DG
AD  - Department of Chemistry, Molecular Logic Gate Laboratory, Korea Advanced 
      Institute of Science and Technology (KAIST), Daejeon, Republic of Korea.
AD  - Therapeutic Bioengineering Section, KAIST Institute for Health Science and 
      Technology (KIHST), Daejeon, Republic of Korea.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20220405
PL  - England
TA  - J Biomol Struct Dyn
JT  - Journal of biomolecular structure & dynamics
JID - 8404176
RN  - 0 (Quinolones)
RN  - CPD4NFA903 (Aluminum)
SB  - IM
MH  - Humans
MH  - *Quinolones
MH  - Adsorption
MH  - Aluminum
MH  - *COVID-19
MH  - SARS-CoV-2
MH  - Molecular Docking Simulation
MH  - COVID-19 Testing
OTO - NOTNLM
OT  - Adsorption
OT  - Aluminum cluster
OT  - DFT
OT  - Intermolecular forces
OT  - Nanocages
OT  - Nitrogen
OT  - Phosphorus
OT  - Quinoline
OT  - SARS-CoV-2 virus
EDAT- 2022/04/06 06:00
MHDA- 2023/05/02 06:42
CRDT- 2022/04/05 08:38
PHST- 2023/05/02 06:42 [medline]
PHST- 2022/04/06 06:00 [pubmed]
PHST- 2022/04/05 08:38 [entrez]
AID - 10.1080/07391102.2022.2053742 [doi]
PST - ppublish
SO  - J Biomol Struct Dyn. 2023 May;41(8):3630-3646. doi: 
      10.1080/07391102.2022.2053742. Epub 2022 Apr 5.