No abstract

A phytochemical investigation on the chloroform extract of roots led to the isolation of ten known furanocassane diterpenoids, vouacapen-5-ol (), 8,9,11,14-didehydrovouacapen-5-ol (), 6-cinnamoyl-7-hydroxyvouacapen-5-ol (), pulcherrin A (), pulcherrin B (), pulcherrin J (), pulcherrimin A (), pulcherrimin B (), pulcherrimin C (), and pulcherrimin E (). Chemical transformation of and gave compounds 6-hydroxyisovouacapenol C (), 6-cinnamoyl-7-acetoxyvouacapen-5-ol (), and pulcherrimin D (). Cytotoxicity of compounds - was evaluated against three cancer cell lines (MCF-7, HeLa, and PC-3). Anti-inflammatory potential of the compounds was evaluated via the oxidative burst assay using a luminol-amplified chemiluminescence technique. Leishmanicidal activity was tested against promastigotes of . Compounds, and were found active against all three cancer cell lines with ICs ranging from 7.02 ± 0.31 to 36.49 ± 1.39 µM. Compounds and exhibited a potent inhibitory effect on reactive oxygen species generated from human whole blood phagocytes (IC = 15.30 ± 1.10 µM and 8.00 ± 0.80 µM, respectively). Compounds , and showed significant activity against promastigotes of (IC = 65.30 ± 3.20, 58.70 ± 2.80, and 55.90 ± 2.40 µM, respectively).

The available drugs against coronavirus disease 2019 (COVOD-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), are limited. This study aimed to identify ginger-derived compounds that might neutralize SARS-CoV-2 and prevent its entry into host cells. Ring compounds of ginger were screened against spike (S) protein of alpha, beta, gamma, and delta variants of SARS-CoV-2. The S protein FASTA sequence was retrieved from Global Initiative on Sharing Avian Influenza Data(GISAID) and converted into “.pdb” format using Open Babel tool. A total of 306 compounds were identified from ginger through food and phyto-databases. Out of those, 38 ring compounds were subjected to docking analysis using CB Dock online program which implies AutoDock Vina for docking. The Vina score was recorded, which reflects the affinity between ligands and receptors. Further, the Protein Ligand Interaction Profiler (PLIP) program for detecting the type of interaction between ligand-receptor was used. SwissADME was used to compute druglikeness parameters and pharmacokinetics characteristics. Furthermore, energy minimization was performed by using Swiss PDB Viewer (SPDBV) and energy after minimization was recorded. Molecular dynamic simulation was performed to find the stability of protein-ligand complex and root-mean-square deviation (RMSD) as well as root-mean-square fluctuation (RMSF) were calculated and recorded by using myPresto v5.0. Our study suggested that 17 out of 38 ring compounds of ginger were very likely to bind the S protein of SARS-CoV-2. Seventeen out of 38 ring compounds showed high affinity of binding with S protein of alpha, beta, gamma, and delta variants of SARS-CoV-2. The RMSD showed the stability of the complex was parallel to the S protein monomer. These computer-aided predictions give an insight into the possibility of ginger ring compounds as potential anti-SARS-CoV-2 worthy of in vitro investigations.

Based on quintic trigonometric Bézier like basis functions, the biquintic Bézier surfaces are modeled with four shape parameters that not only possess the key properties of the traditional Bézier surface but also have exceptional shape adjustment. In order to construct Bézier like curves with shape parameters, we present a class of quintic trigonometric Bézier like basis functions, which is an extension of a traditional Bernstein basis. Then, according to these basis functions, we construct three different types of shape adjustable surfaces such as general surface, swept surface and swung surface. In addition to the application of the proposed method, we also discuss the shape adjustment of surfaces showing with curvature nephogram (with and without fixing the boundaries). However, the modeling examples shows that the suggested approach is efficient and easy to implement.