Objectives: The comprehensive in silico study aims to figure out the most effective aromatic phytochemical ligands among a number from a library, considering their pharmacokinetic efficacies in blocking “angiotensin-converting enzyme 2 (ACE2) receptor–severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) S protein” complex formation as part of a target-specific drug designing. Materials and Methods: A library of 57 aromatic pharmacophore phytochemical ligands was prepared from where the top five ligands depending on Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) and quantitative structure-activity relationship (QSAR)-based pharmacokinetic properties were considered. The selected ligands were optimized for commencing molecular docking and dynamic simulation as a complex with the ACE2 receptor to compare their blocking efficacy with the control drug. The ligand–receptor complexes’ accuracy in preventing the Spike (S) protein of SARS-CoV-2 penetration inside the host cells has been analyzed through hydrogen–hydrophobic bond interactions, principal component analysis (PCA), root mean square deviation (RMSD), root mean square fluctuation (RMSF), and B-Factor. Advanced in silico programming language and bioanalytical software were used for high throughput and authentic results. Results: ADMET and QSAR revealed Rhamnetin, Lactupicrin, Rhinacanthin D, Flemiflavanone D, and Exiguaflavanone A as the ligands of our interest to be compared with the control Cassiarin D. According to the molecular docking binding affinity to block ACE2 receptor, the efficiency mountings were Rhinacanthin D > Flemiflavanone D > Lactupicrin > Exiguaflavanone A > Rhamnetin. The binding affinity of the Cassiarin D–ACE2 complex was (−10.2 KJ/mol) found inferior to the Rhinacanthin D–ACE2 complex (−10.8 KJ/mol), referring to Rhinacanthin D as a more stable candidate to use as drugs. The RMSD values of protein–ligand complexes evaluated according to their structural conformation and stable binding pose ranged between 0.1~2.1 Å. The B-factor showed that very few loops were present in the protein structure. The RMSF peak fluctuation regions ranged 5–250, predicting efficient ligand–receptor interactions. Conclusion: The experiment sequentially measures all the parameters required in referring to any pharmacophore as a drug, considering which all aromatic components analyzed in the study can strongly be predicted as target-specific medication against the novel coronavirus 2019 infection.

Lassa hemorrhagic fever, caused by Lassa mammarenavirus (LASV) infection, accumulates up to 5000 deaths every year. Currently, there is no vaccine available to combat this disease. In this study, a library of 200 bioactive compounds was virtually screened to study their drug-likeness with the capacity to block the α-dystroglycan (α-DG) receptor and prevent LASV influx. Following rigorous absorption, distribution, metabolism, and excretion (ADME) and quantitative structure-activity relationship (QSAR) profiling, molecular docking was conducted with the top ligands against the α-DG receptor. The compounds chrysin, reticuline, and 3-caffeoylshikimic acid emerged as the top three ligands in terms of binding affinity. Post-docking analysis revealed that interactions with Arg76, Asn224, Ser259, and Lys302 amino acid residues of the receptor protein were important for the optimum binding affinity of ligands. Molecular dynamics simulation was performed comprehensively to study the stability of the protein-ligand complexes. In-depth assessment of root-mean-square deviation (RMSD), root mean square fluctuation (RMSF), polar surface area (PSA), B-Factor, radius of gyration (Rg), solvent accessible surface area (SASA), and molecular surface area (MolSA) values of the protein-ligand complexes affirmed that the candidates with the best binding affinity formed the most stable protein-ligand complexes. To authenticate the potentialities of the ligands as target-specific drugs, an in vivo study is underway in real time as the continuation of the research.

No abstract

Energy consumption is the indicator of the development of a country. An adequate power supply is a prerequisite of sustainable development, where Bangladesh has been struggling. This study focuses on the technological barriers of renewable energy implementation in Bangladesh, which has salient renewable energy sources: biomass, solar power, solar photovoltaic (PV) cells, wind energy, and hydroelectricity. Despite having rich renewable energy resources, the country still depends on its gas and oil reserve for power generation. The geographic significance of installing new sustainable technologies like wind power and biomass power plants has been studied in this research. Besides, to profile the socio-economic barriers provoking behind the insurance of renewable energy sources for the mass population, a comprehensive survey was conducted with 200 individuals, including 50 experts on renewable energy research. Quantitative analysis of issues like the monthly electricity bill, types of power sources used up, public satisfaction, and consciousness, along with their concepts regarding sustainable technology fabrication to synthesize renewable energy, were conducted. Finally, all qualitative and quantitative outputs were statistically analyzed to figure out the actual status of renewable energy usage in Bangladesh's perspective simultaneously, which is vital for us to ensure new renewable energy sources to achieve environmental sustainability for the future.

No abstract