Cheminformatics-based analysis identified (Z)-2-(2,5-dimethoxy benzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one as an inhibitor of Marburg replication by interacting with NP.

The highly pathogenic Marburg virus (MARV) is a member of the Filoviridae family, a non-segmented negative-strand RNA virus. This article represents the computer-aided drug design (CADD) approach for identifying drug-like compounds that prevent the MARV virus disease by inhibiting nucleoprotein, which is responsible for their replication. This study used a wide range of in silico drug design techniques to identify potential drugs. Out of 368 natural compounds, 202 compounds passed ADMET, and molecular docking identified the top two molecules (CID: 1804018 and 5280520) with a high binding affinity of -6.77 and -6.672 kcal/mol, respectively. Both compounds showed interactions with the common amino acid residues SER_216, ARG_215, TYR_135, CYS_195, and ILE_108, which indicates that lead compounds and control ligands interact in the common active site/catalytic site of the protein. The negative binding free energies of CID: 1804018 and 5280520 were -66.01 and -31.29 kcal/mol, respectively. Two lead compounds were re-evaluated using MD modeling techniques, which confirmed CID: 1804018 as the most stable when complexed with the target protein. PC3 of the (Z)-2-(2,5-dimethoxybenzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one (CID: 1804018) was 8.74 %, whereas PC3 of the 2'-Hydroxydaidzein (CID: 5280520) was 11.25 %. In this study, (Z)-2-(2,5-dimethoxybenzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one (CID: 1804018) unveiled the significant stability of the proteins' binding site in ADMET, Molecular docking, MM-GBSA and MD simulation analysis studies, which also showed a high negative binding free energy value, confirming as the best drug candidate which is found in Angelica archangelica which may potentially inhibit the replication of MARV nucleoprotein.

Knowledge, attitude, perceived effectiveness and self-practice of complementary and alternative medicine: a cross-sectional comparison between medical and non-medical students of Bangladesh.

BACKGROUND: Bangladesh's population commonly utilizes Complementary and alternative medicine (CAM) to treat their health issues. Despite the increasing interest in CAM, it has been excluded from conventional medical training in Bangladesh for many years. Therefore, this study assessed and compared the knowledge level, attitude, perceived effectiveness, and self-practice of CAM among undergraduate students of Bangladesh. METHODS: This cross-sectional group comparison study was conducted among undergraduate (both medical and non-medical) students of Bangladesh between November and December 2021. Data was collected using a self-reported pretested semi-structured online questionnaire. The questionnaire contained questions regarding background information, knowledge regarding CAM, source of CAM knowledge, attitude towards CAM, interest in attaining CAM knowledge, perceived effectiveness of CAM, perceived adverse effects of CAM, self-practice of CAM, and whether would they refer CAM to others. A total of 576 students responded and the data gathered allowed for the following: (1) an overview of the study groups, (2) respondents' general perception and knowledge regarding CAM, and (3) a comparison of respondents' CAM knowledge, general perception, and usage by area of study. Data were analyzed using STATA (v.16) and descriptive statistics, Pearson's chi-square test, and Mann-Whitney U test were performed. RESULTS: A total of 329 medical students and 247 non-medical students participated in the study. The mean age of the participants was 21.57 ± 1.8 years and 56.2% of them were male. The most known CAM among medical (M) students was homeopathy (44.6%) and among non-medical (NM) students were herbal medicine (45.7%). Non-medical students had significantly better knowledge about nine out of twelve CAM modalities included in the study, and no significant differences were present for the rest of the modalities. Medical (81.1%) and non-medical students (86.2%) perceived traditional Chinese medicine and homeopathy to be the most effective respectively. "Incorporating CAM with conventional medicine would result in increased patient satisfaction" showed the most statistically significant (p = 0.0002) difference among both groups. Yoga was the most often practiced modality among medical students and homeopathy among non-medical students. CONCLUSION: Medical students have a lacking of knowledge and a positive attitude towards CAM, despite its very common practice among the people of Bangladesh. Therefore, emphasis should be put on the inclusion of CAM modules in medical training.