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The worldwide pandemic caused by coronavirus SARS-CoV-2 (so called as COVID-19 disease) has affected 219 countries and territories, leading to numerous deaths and global financial crisis. The main protease (Mpro) of SARS-CoV-2 plays an important role in mediating the transcription and replication of virus, thus, one of the main therapeutic is to find compounds that are capable of inhibiting these enzymes as soon as possible. Nowadays, computer-aided drug design plays an important role in the field of drug discovery. In particular, molecular docking is one of the initial steps that effectively screen numerous number of compounds for their interaction and binding affinity toward targeted enzyme, therefrom, suggesting a short list of potential inhibitors for further drug development processes. As part of our ongoing program to provide simple guideline for scientific community to utilize different docking tools for research purposes. In this article, a complete manual guideline of Autodock 4.2.6 is presented to demonstrate the simulation of interaction between PF-07321332 compound and the main protease of SARS-CoV-2, thus, suggest an effective tool for scientists to conduct reseach on this disease.

In this study, computational molecular simulation and drug-like properties assessment were used to gain insight into the binding ability of 16 alkaloid and phenolic compounds isolated from Zanthoxylum nitidum on protein tubulin. Amongst studied candidates, compounds 8 and 10 were identified as potential candidates for inhibiting the function of tubulin at the active site regarding binding affinity, dock pose and ADMET properties analysis. These findings shed light on the potential anti-cancer of compounds isolated from Zanthoxylum nitidum.

Essential oils (EOs) from the stem barks, leaf petioles, fruit petioles, fresh leaves, and fresh and dried fruits of Zanthoxylum rhetsa were extracted by hydrodistillation. The volatile compounds of the products were analyzed by gas chromatography (GC-FID) and gas chromatography/mass spectrometry (GC/MSD). Monoterpene hydrocarbons formed the predominant fraction of all six EO samples, of which sabinene is one of the major components (from 12.37% to 41.13%). For the leaf petiole EO, limonene (25.01%), sabinene (14.56%), and linalool (12.63%) are the major constituents, while the main constituents of fruit petiole EO were terpinolene (19.66%), terpinen-4-ol (19.07%), and sabinene (17.83%). The major components of stem bark EO are terpinen-4-ol (18.23%), sabinene (12.37%), α-phellandrene (7.34%), β-phellandrene (6.32%), and γ-terpinene (6.12%), while sabinene (38.35%), terpinen-4-ol (13.71%), γ-terpinene (6.47%), and limonene (6.02%) are the major constituents of fresh leaf EO. For the EOs of dried fruits and fresh fruits, sabinene, terpinolene, limonene, and terpinen-4-ol are the major constituents. The essential oils were also tested for their cytotoxic and antimicrobial activities. The results revealed that six EOs at concentrations of 50 μg/mL exhibited inhibitory activity against at least one tested cancer cell line but were nontoxic on Vero normal cells. Most EOs showed moderate antimicrobial activity against F. oxysporum; however, there were no obvious activity against B. subtilis and S. aureus.

Supplemental material, Supplementary Material 1, for Identification of Cytotoxic Constituents from the Whole Plant of Isodon ternifolius by Minh Quan Pham, Thi-Thuy-Huong Le, Tien-Lam Do, Thi-Hong-Minh Pham, Quoc-Long Pham, Phi-Hung Nguyen and Dao-Cuong To in Natural Product Communications

A new oxygenated spiroketone, isodonspiroketone (1), and 4 known ones (2-5) were isolated from the whole plant of Isodon ternifolius (D.Don) Kudô. The structure of isodonspiroketone (1) was determined by nuclear magnetic resonance, mass spectroscopy, and circular dichroism spectral data. Compound 3 has not been previously isolated from I. ternifolius. Their cytotoxic activities were evaluated against A549, HepG2, and MDA-MB-231 cancer cell lines in vitro. New compound (isodonspiroketone, 1) showed moderate cytotoxic activities against A549, HepG2, and MDA-MB-231 cancer cell lines with half-maximal inhibitory concentration values of 23.84 ± 2.73, 27.77 ± 3.01, and 17.26 ± 1.61 μM, respectively; meanwhile, the others were inactive.

Two new symmetric dimers of ent-kaurane diterpenoids, crotonkinensins C (Ia) and D (Ib), with connectivity at C-17 are isolated from the leaves of the Vietnamese endemic medical plant.

Breast cancer is the most common malignant tumor in women these days accounting for approximately 24% of all cancer. During our screening program searching for cytotoxic materials from natural products, two new symmetric dimers of ent-kaurane diterpenoid, crotonkinensins C (1) and D (2), with connectivity at C-17 were isolated from the leaves of the Vietnamese endemic medicinal plant Croton tonkinensis. Their structures were determined on the basis of physicochemical and spectroscopic data. Compound 2 showed a potent cytotoxic activity against MCF-7, tamoxifen-resistant MCF-7 (MCF-7/TAMR), adriamycin-resistant MCF-7 (MCF-7/ADR), and MDA-MB-231 breast cancer cell lines.

Two new diterpenoids, crotonkinensins A (1) and B (2), were isolated from the leaves of the Vietnamese endemic medicinal plant Croton tonkinensis. Their structures were determined to be 7alpha,10alpha-epoxy-14beta-hydroxygrayanane-1(5),16(17)-dien-2,15-dione (1) and 7alpha,10alpha-epoxy-14beta-hydroxygrayanane-1(2),16(17)-dien-15-one (2) by spectroscopic analysis. Compounds 1 and 2 showed strong anti-inflammatory effects on the LPS-induced COX-2 promoter activity and COX-2 expression in Raw 264.7 cells.