Eshghi, Fazlolah Ghahramani, Zainal Ghoreishi, Reza Ghahremani, Sahar
Published in
Theoretical Chemistry Accounts
Nowadays, nanotubes are regarded as one of the most important carriers to transfer drug into target cell without side effects. In this study, low-lying structures of single-wall boron carbonitride nanotube (SWBCNNT) as a novel class of carriers have been investigated using M06-2X/6-31 + g(d) method after DFT calibration. With regard to mixing patte...
Alagu Lakshmi, Selvaraj Shafreen, Raja Mohamed Beema Priya, Arumugam Shunmugiah, Karutha Pandian
Published in
Journal of biomolecular structure & dynamics
In the present study, we have explored the interaction of the active components from 10 different medicinal plants of Indian origin that are commonly used for treating cold and respiratory-related disorders, through molecular docking analysis. In the current scenario, COVID-19 patients experience severe respiratory syndromes, hence it is envisaged ...
Bansal, Ritu Mohagaonkar, Sanika Sen, Anamitra Khanam, Uzma Rathi, Bhawna
Published in
In Silico Pharmacology
This study is an attempt to find a suitable therapy using antimicrobial peptides (AMPs) by identifying peptide-protein interaction of AMPs and nucleocapsid protein of SARS and SARS-CoV- 2. The AMPs were shortlisted from the APD3 database (Antimicrobial peptide database) based on various physicochemical parameters. The binding efficacy of AMPs was m...
Fenta, A. S. Amorim, C. O. Gonçalves, J. N. Fortunato, N. Barbosa, M. B. Cottenier, S. Correia, J. G. Pereira, L. M. C. Amaral, V. S.
Published in
Applied Physics A
We examined the interaction between adatoms and graphene for Ag, Cd, In and Hg by density functional theory. We establish a relation between the binding energy and the electric-field gradient tensor (EFG) for each atom, which indicates that hyperfine interactions can be used to probe the binding and stability of adatoms on graphene. The EFG is also...
Kareem, Rzgar Tawfeeq Ahmadi, Sheida Rahmani, Zahra Ebadi, Abdol Ghaffar Ebrahimiasl, Saeideh
Published in
Journal of Molecular Modeling
In this survey, effects of titanium heteroatom(s) on structural parameters and thermodynamic stability of C20 fullerene and its C20-nTin derivatives (n = 1–5) are compared and contrasted, at DFT levels of theory. The results show that in going from C19Ti1 to C15Ti5, binding energy increases while absolute value heat of atomization decreases. Accord...
Ma, Shaojie Li, Hui Yang, Jun Yu, Kunqian
Published in
Biochimie
The recent outbreak of SARS-CoV-2 has had a profound effect on the world. Similar to that in SARS-CoV, the entry receptor of SARS-CoV-2 is ACE2. The binding of SARS-CoV-2 spike protein to ACE2 is the critical to the virus infection. Recently multiple species (human, Chinese chrysanthemum, Malay pangolin and cat) have been reported to be susceptible...
Sivaram, C. Arun, Kenath
Published in
Journal of Astrophysics and Astronomy
Most of the large galaxies host a supermassive black hole, but their origin is still not well understood. In this paper, we look at a possible connection between the gravitational binding energies of large galaxies, etc., and the masses of their central black holes. Using this relation (between the gravitational binding energy of the host structure...
Hassanpour, Akbar Yasar, Semih Ebadi, Abdolghaffar Ebrahimiasl, Saeideh Ahmadi, Sheida
Published in
Journal of Molecular Modeling
DFT calculations are utilized to compare and contrast the substituted aluminum—heterofullerenes, C20-nAln (with n = 1–5) from thermodynamically view point, at density functional theory (DFT). Vibrational frequency analysis confirms that apart from C15Al5, all studied species are true minima. Considering the optimized geometries shows that all heter...
Udofia, Inemesit A. Gbayo, Kofoworola O. Oloba-Whenu, Oluwakemi A. Ogunbayo, Taofeek B. Isanbor, Chukwuemeka
Published in
Network Modeling Analysis in Health Informatics and Bioinformatics
An outbreak of a cluster of viral pneumonia cases, subsequently identified as coronavirus disease 2019 (COVID-19), due to a novel SARS-CoV-2 necessitates an urgent need for a vaccine to prevent infection or an approved medication for a cure. In our in silico molecular docking study, a total of 173 compounds, including FDA-approved antiviral drugs, ...
Arthur, David Ebuka Akoji, Jibrin Noah Sahnoun, Riadh Okafor, Greatman C. Abdullahi, Karimatu Lami Abdullahi, Samira A. Mgbemena, Charles
Published in
Bulletin of the National Research Centre
BackgroundA series of known Food and Drug Administration (FDA) approved anticancer drugs were collected from the literature and docked against mTOR receptor which has been identified in present time as a target for therapeutic anticancer agents. The compounds binding affinity were calculated after minimising the interaction within the binding pocke...
