Borkotoky, Subhomoi Banerjee, Manidipa Modi, Gyan Prakash Dubey, Vikash Kumar
Published in
Chemical Physics Letters
SARS-CoV-2 has posed global challenge for healthcare due to COVID-19. The main protease (Mpro) of this virus is considered as a major target for drug development efforts. In this work, we have used virtual screening approach with molecular dynamics simulations to identify high affinity and low molecular weight alternatives of boceprevir, a repurpos...
Muhammad, Shabbir Hassan, Sayyeda Hira Al-Sehemi, Abdullah G. Shakir, Hafiz Abdullah Khan, Muhammad Irfan, Muhammad Iqbal, Javed
Published in
Chemical Physics Letters
The interactions of two crucial proteins of COVID-19 have been investigated with potential antiviral compounds from Moringa oliefera using quantum chemical, molecular docking and dynamic methods. The results of the present investigation show that ellagic acid and apigenin possess the highest binding affinities of −7.1 and −6.5 Kcal.mol-1against nsp...
Santra, Santanu Giri, Santanab Jana, Madhurima
Published in
Chemical Physics Letters
Interactions of hydroxychloroquin (HCQ) with the receptor binding domain (RBD) of SARS-CoV-2 were studied from atomistic simulation and ONIOM techniques. The key-residues of RBD responsible for the human transmission are recognized to be blocked in a heterogeneous manner with the favorable formation of key-residue:HCQ (1:1) complex. Such heterogene...
Alfaro, Marco Alfaro, Ignacio Angel, Constanza
Published in
Chemical physics letters
This paper presents identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens, using molecular docking method. Binding affinities were compared with those obtained with Lopinavir as a SARS-CoV-2 papain-like protease inhibitor. Overall, our findings indicate that Schizanthine Z binds ...
Sarikavak-Lisesivdin, B Lisesivdin, S B Ozbay, E Jelezko, F
Published in
Chemical physics letters
In this paper, the electronic properties of a carbon allotrope, graphene with a kagome lattice structure, are investigated. Spin-polarized density functional theory (DFT) calculations with Grimme dispersion corrections were done. Bond lengths, electronic band structure, and projected density of states were calculated. Electronic band structure calc...
Amir Karton
Published in
Chemical Physics Letters
Benchmark reaction barrier heights for the degenerate Cope rearrangements in the highly fluxional bullvalene and semibullvalene hydrocarbon cages are obtained at the CCSDT(Q) level close to the one-particle basis set limit and include inner-shell, scalar-relativistic, and Born-Oppenheimer corrections. Our best theoretical CCSDT(Q) Gibbs free reacti...
Thurakkal, Liya Singh, Satyam Roy, Rajarshi Kar, Parimal Sadhukhan, Sushabhan Porel, Mintu
Published in
Chemical physics letters
The emerging paradigm shift from 'one molecule, one target, for one disease' towards 'multi-targeted small molecules' has paved an ingenious pathway in drug discovery in recent years. We extracted this idea for the investigation of drugs for COVID-19. Perceiving the importance of organosulfur compounds, seventy-six known organosulfur compounds were...
Bagheri Novir, Samaneh Aram, Mohammad Reza
Published in
Chemical physics letters
Chloroquine (CQ) has been reported as an effective drug in the control of COVID-19 infection. Since C60 fullerene has been considered as a drug delivery system, the interaction between pristine fullerene and chloroquine drug and also the interaction between B, Al, Si doped fullerene and chloroquine drug have been investigated based on the density f...
Chowdhury, Papia Pathak, Pustak
Prenatal COVID infection is one of the worst affected and least attended aspects of the COVID-19 disease. Like other coronaviruses, CoV2 infection is anticipated to affect fetal development by maternal inflammatory response on the fetus and placenta. Studies showed that higher prenatal choline level in mother's body can safeguard the developing bra...
Konishi, Hiroaki Takekawa, Reiji Taketoshi Minato Ogumi, Zempachi Abe, Takeshi
Published in
Chemical Physics Letters
An electrolyte for fluoride shuttle battery was composed of bis[2-(2-methoxyethoxy)ethyl]ether, a cesium fluoride, and an anion acceptor (AA; triphenylborane, fluorobis(2,4,6-trimethylphenyl)borane, or triphenylboroxine). The battery performance of bismuth(III) fluoride in the electrolytes with fluorobis(2,4,6-trimethylphenyl)borane and triphenylbo...
