Computational screening of dual inhibitors from FDA approved antiviral drugs on SARS-CoV-2 spike protein and the main protease using molecular docking approach.

The deadly disease-causing novel coronavirus has recently swept across the world and endangered many human lives. Although, various research on therapeutic measures to solve this pandemic crisis has been published; no favourable results have been achieved. We propose the use of potential FDA-approved dual inhibitors which can inhibit two targets (either on entry-level or the main protease) for the effective treatment of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).

Raltegravir, Indinavir, Tipranavir, Dolutegravir, and Etravirine against main protease and RNA-dependent RNA polymerase of SARS-CoV-2: A molecular docking and drug repurposing approach.

Background: Outbreak of COVID-19 has been recognized as a global health concern since it causes high rates of morbidity and mortality. No specific antiviral drugs are available for the treatment of COVID-19 till date. Drug repurposing strategy helps to find out the drugs for COVID-19 treatment from existing FDA approved antiviral drugs.

Computational selection of flavonoid compounds as inhibitors against SARS-CoV-2 main protease, RNA-dependent RNA polymerase and spike proteins: A molecular docking study.

An outbreak of Coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has been recognized as a global health concern. Since, no specific antiviral drug is proven effective for treatment against COVID-19, identification of new therapeutics is an urgent need. In this study, flavonoid compounds were analyzed for its inhibitory potential against important protein targets of SARS-CoV-2 using computational approaches.

Antiviral activity of astragaloside II, astragaloside III and astragaloside IV compounds against dengue virus: Computational docking and in vitro studies.

This study was aimed to identify the phytocompounds possessing anti-dengue virus activity using in silico and in vitro approaches. A total of 7000 phytocompounds were virtually screened against protein targets (envelope, NS2b/NS3, and NS5) of dengue virus using iGEMDOCK and individually docked using Maestro 10.7 module of Schrödinger software.

Different Donor-Acceptor Interactions of Carbene Ligands in Heteroleptic Divalent Group 14 Compounds, LEL' (E=C-Sn; L=N-Heterocyclic Carbene; L'=Cyclic Alkyl(Amino) Carbene).

The electronic structure and reactivity of heteroleptic divalent group 14 compounds, 1E (E=C-Sn) with NHC and cAAC ligands have been studied at the BP86/TZ2P level of theory and compared with homoleptic group 14 compounds. The EDA-NOCV (energy decomposition analysis-natural orbitals for chemical valence) analysis indicates that the interaction between the two carbene ligands and the central C-atom in 1C can be best represented as one 3c-2e electron sharing σ-bond and one 3c-2e donor-acceptor σ-bond. There exists an electron sharing interaction between the π-type orbital on the central C-atom and the C-N π* orbital of cAAC and a π-back-donation from the σ-type lone pair on the central C-atom to the π*-MO of NHC.

Trapping a Silicon(I) Radical with Carbenes: A Cationic cAAC-Silicon(I) Radical and an NHC-Parent-Silyliumylidene Cation.

The trapping of a silicon(I) radical with N-heterocyclic carbenes is described. The reaction of the cyclic (alkyl)(amino) carbene [cAAC ] (cAAC =:C(CMe ) (CH )NAr, Ar=2,6-iPr C H ) with H SiI in a 3:1 molar ratio in DME afforded a mixture of the separated ion pair [(cAAC ) Si: ] I (1), which features a cationic cAAC-silicon(I) radical, and [cAAC -H] I . In addition, the reaction of the NHC-iodosilicon(I) dimer [I (I)Si:] (I =:C{N(Ar)CH} ) with 4 equiv of I (:C{N(Me)CMe} ), which proceeded through the formation of a silicon(I) radical intermediate, afforded [(I ) SiH] I (2) comprising the first NHC-parent-silyliumylidene cation.

Spectral characterisation, antiviral activities, in silico ADMET and molecular docking of the compounds isolated from Tectona grandis to chikungunya virus.

Chikungunya infection is treated symptomatically with antipyretics and anti-inflammatory drugs without any specific antiviral drug till date. The lack of an approved antiviral drug and the emergence of virulent strains after 2006 epidemics emphasize the need for the development of potential antiviral drugs to Chikungunya virus. Hence, we studied the antiviral activity of the extracts and compounds isolated from Tectona grandis leaves to both the Asian and East central South African strains of Chikungunya virus.

Synthesis of a Bent 2-Silaallene with a Perturbed Electronic Structure from a Cyclic Alkyl(amino) Carbene-Diiodosilylene.

The cyclic alkyl(amino) carbene (cAAC) 1 reacted with SiI4 in toluene, affording the cAAC-silicon tetraiodide complex [(cAACMe)SiI4] (2, cAACMe = :C(CH2)(CMe2)2NAr, Ar = 2,6-iPr2C6H3). It further reacted with two equivalents of KC8 in toluene at room temperature to afford the first cAAC-diiodosilylene [(cAACMe)SiI2] (3). DFT calculations show that the Ccarbene-Si bond in 3 is formed by the donation of the lone pair of electrons on the Ccarbene atom to the SiI2 moiety, while the π-back-bonding of the lone pair of electrons on the Si atom to the Ccarbene atom is negligible.

A functionalized Ge3-compound with a dual character of the central germanium atom.

(cAAC)Ge(GeL)2 (1) (cAAC = cyclic alkyl(amino) carbene; L = PhC-(tBuN)2), a functionalized Ge3-compound was prepared. Quantum mechanical studies on 1 show a reciprocal relationship between the electronic state of the central tri-coordinated Ge atomand its reactivity towards protons, viz. tetravalent Ge(0) in terms of bonding and divalent Ge(0) in terms of reactivity.