Docking Analysis of Some Bioactive Compounds from Traditional Plants against SARS-CoV-2 Target Proteins

COVID-19 is still a global pandemic that has not been stopped. Many traditional medicines have been demonstrated to be incredibly helpful for treating COVID-19 patients while fighting the disease worldwide. We introduced 10 bioactive compounds derived from traditional medicinal plants and assessed their potential for inhibiting viral spike protein (S-protein), Papain-like protease (PLpro), and RNA dependent RNA polymerase (RdRp) using molecular docking protocols where we simulate the inhibitors bound to target proteins in various poses and at different known binding sites using Autodock version 4.0 and Chimera 1.8.1 software. Results found that the chicoric acid, quinine, and withaferin A ligand strongly inhibited CoV-2 S -protein with a binding energy of −8.63, −7.85, and −7.85 kcal/mol, respectively. Our modeling work also suggested that curcumin, quinine, and demothoxycurcumin exhibited high binding affinity toward RdRp with a binding energy of −7.80, −7.80, and −7.64 kcal/mol, respectively. The other ligands, namely chicoric acid, demothoxycurcumin, and curcumin express high binding energy than the other tested ligands docked to PLpro with −7.62, −6.81, and −6.70 kcal/mol, respectively. Prediction of drug-likeness properties revealed that all tested ligands have no violations to Lipinski’s Rule of Five except cepharanthine, chicoric acid, and theaflavin. Regarding the pharmacokinetic behavior, all ligand predicted to have high GI-absorption except chicoric acid and theaflavin. At the same way chicoric acid, withaferin A, and withanolide D predicted to be substrate for multidrug resistance protein (P-gp substrate). Caffeic acid, cepharanthine, chicoric acid, withaferin A, and withanolide D also have no inhibitory effect on any cytochrome P450 enzymes. Promisingly, chicoric acid, quinine, curcumin, and demothoxycurcumin exhibited high binding affinity on SARS-CoV-2 target proteins and expressed good drug-likeness and pharmacokinetic properties. Further research is required to investigate the potential uses of these compounds in the treatment of SARS-CoV-2.     

Design,Synthesis, Anticancer Activity,and Cell Cycle Analysis of Novel Quinazoline Derivatives Targeting VEGFR-2 Kinase

Russian Journal of General Chemistry - Novel quinazoline derivatives have been designed, synthesized and tested for cytotoxic activity against HCT116, and MCF-7 cell lines. The preliminary data...     

LEAST SQUARES TYPE ESTIMATION FOR DISCRETELY OBSERVED NON-ERGODIC GAUSSIAN ORNSTEIN-UHLENBECK PROCESSES

In this article, we consider the drift parameter estimation problem for the nonergodic Ornstein-Uhlenbeck process defined as d X_t= θX_tdt + dG_t, t ≥ 0 with an unknown parameter θ 0, where G is a Gaussian process. We assume that the process {X_t, t ≥ 0} is observed at discrete time instants t_1 = ?_n, ···, t_n= n?_n, and we construct two least squares type estimators ■ and ■ for θ on the basis of the discrete observations {X_(t_i), i = 1, ···, n}as n →∞. Then, we provide sufficient conditions, based on properties of G, which ensure that ■ and ■ are strongly consistent and the sequences n?n~(1/2)(■-θ) and n?n~(1/2)(■-θ)are tight. Our approach offers an elementary proof of [11], which studied the case when G is a fractional Brownian motion with Hurst parameter H ∈(1/2, 1). As such, our results extend the recent findings by [11] to the case of general Hurst parameter H ∈(0, 1). We also apply our approach to study subfractional Ornstein-Uhlenbeck and bifractional Ornstein-Uhlenbeck processes.     

Design and Synthesis of Some New Biologically Active Indeno[1,2-c]pyrazolones

Russian Journal of General Chemistry - The reaction between different arylhydrazones and ninhydrin (= indene-1,2-3-trione) in acetonitrile at room temperature is described to produce novel...     

Synthesis of chiral macrocycles: V. synthesis of some cyclo-(N a-dinicotinoyl)aromatic octapeptides and cyclo-(N a-dinicotinoyl)pentapeptide Lysine Schiff Bases

Russian Journal of General Chemistry - A series of octa bridged peptide and macrocyclic pentapeptide Schiff base derivatives were synthesized from tetrapeptide hydrazide and macrocyclic...     

A semi‐synthetic analog of the cembranoid sarcophine

The title mol­ecule, 2(R)‐[(1E,3E,7S,8S,11E,13R)‐13‐hydroxy‐4,8,12‐tri­methyl‐7,8‐epoxy­cyclo­tetradeca‐1,3,11‐trien‐1‐yl]­propane‐1,2‐diol, C₂₀H₃₂O₄, is a semi‐synthetic analog of sarcophine, the natural cembranoid of marine origin, isolated from the soft coral Sarcophyton glaucum. The conformation of the 14‐membered ring differs substantially from that of sarcophine. The two OH groups of the propane‐1,2‐diol moiety form an unusual weak intramolecular hydrogen bond with an O⋯O distance of 2.788 (2) Å, and the mol­ecules are linked into double chains by intermolecular hydrogen bonds with O⋯O distances of 2.772 (2) and 2.849 (2) Å.