Molecular Docking and Molecular Dynamics Studies of Role of Anti-Allergic Medicines as Inhibitors Against Covid-19

The 2019-nCoV virus is a human-infectious coronavirus (CoV). Very few treatment options are available to healthcare professionals who are fighting this outbreak at the front. The main warning symptoms of COVID-19, the disease caused by the new coronavirus, are fever, fatigue, and a dry cough, sometimes it also causes cold-like symptoms like a runny nose which are sometimes similar to symptoms of allergies and sometimes difficult to differentiate between COVID-19 and allergies. The anti-allergic drug molecules can behave as good inhibitor against COVID-19. Molecular docking studies have been performed to examine the inhibitor properties of anti-allergic molecules against Covid-19. The searching of better inhibitors have been examined interns of various non-covalent interactions like hydrogen bond, halogen bond, vander waal’s interactions, alkyl-πand π-π interactions between small molecules (Anti-allergic medicines) with main protease of Covid-19 using molecular docking and Molecular Dynamics simulation which reveals that astemizole is best inhibitor among ten Anti-allergic drug molecules.

Computational Studies of Coinage Metal Anion M− + CH3X (X = F, Cl, Br, I) Reactions in Gas Phase

We characterized the stationary points along the nucleophilic substitution (SN2), oxidative insertion (OI), halogen abstraction (XA), and proton transfer (PT) product channels of M− + CH3X (M = Cu, Ag, Au; X = F, Cl, Br, I) reactions using the CCSD(T)/aug-cc-pVTZ level of theory. In general, the reaction energies follow the order of PT > XA > SN2 > OI. The OI channel that results in oxidative insertion complex [CH3–M–X]− is most exothermic, and can be formed through a front-side attack of M on the C-X bond via a high transition state OxTS or through a SN2-mediated halogen rearrangement path via a much lower transition state invTS. The order of OxTS > invTS is inverted when changing M− to Pd, a d10 metal, because the symmetry of their HOMO orbital is different. The back-side attack SN2 pathway proceeds via typical Walden-inversion transition state that connects to pre- and post-reaction complexes. For X = Cl/Br/I, the invSN2-TS’s are, in general, submerged. The shape of this M− + CH3X SN2 PES is flatter as compared to that of a main-group base like F− + CH3X, whose PES has a double-well shape. When X = Br/I, a linear halogen-bonded complex [CH3−X∙··M]− can be formed as an intermediate upon the front-side attachment of M on the halogen atom X, and it either dissociates to CH3 + MX− through halogen abstraction or bends the C-X-M angle to continue the back-side SN2 path. Natural bond orbital analysis shows a polar covalent M−X bond is formed within oxidative insertion complex [CH3–M–X]−, whereas a noncovalent M–X halogen-bond interaction exists for the [CH3–X∙··M]− complex. This work explores competing channels of the M− + CH3X reaction in the gas phase and the potential energy surface is useful in understanding the dynamic behavior of the title and analogous reactions.

Tetradentate halogen bonding macrocyclic anion receptor inspired by the “Texas-sized” molecular box

Inspired by the tetracationic “Texas-sized” molecular box, a neutral analogue containing four iodotriazole halogen bond-promoting subunits (“Ibox”) was synthesized. This new macrocycle was prepared by means of azide-alkyne click chemistry....

Halogen Bonding Organocatalysis Enhanced through Intramolecular Hydrogen Bonds

Recent results indicate a halogen bond donor is strengthened through direct interaction with a hydrogen bond to the electron-rich belt of the halogen. Here, this Hydrogen Bond enhanced Halogen Bond...

A family of powerful halogen-bond donors: A structural and theoretical analysis of triply activated 3-iodo-1-phenylprop-2-yn-1-ones

Strong halogen bonds can provide a foundation for reliable supramolecular strategies for effective self-assembly and design of functional materials. A new class of halogen-bond donors have been developed using structural...

Monitoring dynamic pre-crystallization aggregation processes in solution by VT-DOSY NMR spectroscopy

Equimolar mixtures of pyridine (Py) with para-halotetrafluoro-pyridine (BrTFP and ITFP) were investigated by VT-diffusion NMR experiments. The formation of a halogen-bond-stabilized ITFP·Py complex was de¬tected upon cooling a solution in...

Long-range Supramolecular Synthon Polymorphism: A Case Study of Two New Polymorphic Cocrystals of Ph2Te2 – 1,4-C6F4I2

Along with the reported earlier co-crystal of diphenyl ditelluride (Ph2Te2) and halogen bond donor 1,4-diiodo-tetrafluorobenzene (p-DITFB) 1α, its two new polymorphic forms (1β and 1γ) present a rare case of...

Halogen bonding in cadmium(II) MOFs: influence on the structure and on the nitroaldol reaction in aqueous medium

A solvothermal reaction of Cd(II) with the dicarboxyl-functionalized arylhydrazone pro-ligands - 5-(2-(2,4,6-trioxotetrahydro-pyrimidin-5(2H)-ylidene)hydrazineyl)isophthalic acid (H5L1) and 5-(2-(2,4-dioxopentan-3-ylidene)hydrazineyl)isophthalic acid (H3L2), or their halogen bond donor centre(s) decorated versions 2,4,6-triiodo-5-(2-(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)hydrazineyl)isophthalic acid (H5L3) and...