Exploration of phenolic acid derivatives as inhibitors of SARS-CoV-2 main protease and receptor binding domain: potential candidates for anti-SARS-CoV-2 therapy

Severe acute respiratory Syndrome-Coronavirus-2 (SARS-CoV-2) is the etiological virus of Coronavirus Disease 2019 (COVID-19) which has been a public health concern due to its high morbidity and high mortality. Hence, the search for drugs that incapacitate the virus via inhibition of vital proteins in its life cycle is ongoing due to the paucity of drugs in clinical use against the virus. Consequently, this study was aimed at evaluating the potentials of natural phenolics against the Main protease (Mpro) and the receptor binding domain (RBD) using molecular modeling techniques including molecular docking, molecular dynamics (MD) simulation, and density functional theory (DFT) calculations. To this end, thirty-five naturally occurring phenolics were identified and subjected to molecular docking simulation against the proteins. The results showed the compounds including rosmarinic acid, cynarine, and chlorogenic acid among many others possessed high binding affinities for both proteins as evident from their docking scores, with some possessing lower docking scores compared to the standard compound (Remdesivir). Further subjection of the hit compounds to drug-likeness, pharmacokinetics, and toxicity profiling revealed chlorogenic acid, rosmarinic acid, and chicoric acid as the compounds with desirable profiles and toxicity properties, while the study of their electronic properties via density functional theory calculations revealed rosmarinic acid as the most reactive and least stable among the sets of lead compounds that were identified in the study. Molecular dynamics simulation of the complexes formed after docking revealed the stability of the complexes. Ultimately, further experimental procedures are needed to validate the findings of this study

FACTORS AFFECTING BANKERS’ BEHAVIORAL INTENTIONS TO ADOPT GREEN BANKING IN PAKISTAN: AN EMPIRICAL STUDY: Dr. Warda Najeeb Jamal, Dr. Owais Shafique, Dr. Shakeel Sarwar, Ms. Maryam Khan

It is evident from the historical facts and scientific studies that human beings are the major reason behind the rising global temperatures due to their detrimental act of releasing greenhouse (or heat-trapping) gases for meeting their increasing demands of energy for domestic and industrial usage. As a result, since the start of the industrial revolution, average global temperature has been increased by one degree Celsius. Hence, there is a growing realization of undertaking extraordinary endeavors for a sustainable environment management around the globe and the organizations have started to invest efforts on minimizing their carbon footprints and considering their environmental impact. In the financial sector, banks can play a pivotal role in reducing the unfavorable environmental impact by introducing Green banking. However, despite the State Bank of Pakistan’s (SBP) Green banking adoption guidelines, no bank has adopted Green banking completely. This attracts research on identifying the factors that influence bankers’ behavioral intentions to adopt Green banking (BIAGB). Hence, the current study aims to highlight the most influential factors which influence bankers’ BIAGB. With regard to this, the data was collected from 300 respondents on a structured questionnaire based on a 7 point Likert scale. The findings indicate that potential for profitability (PP), Management Commitment and Support (MCS), and Corporate Social Responsibility / Image Improvement (CSR) contribute in predicting bankers’ BIAGB. On the basis of these findings, the study implies that with such knowledge of bankers’ BIAGB, banks can adopt Green banking practices (GBP) more swiftly than ever befor