Therapeutic targeting of the adenosine triphosphate (ATP) machinery of Mycobacterium tuberculosis (Mtb) has recently presented a potent and alternative measure to halt the pathogenesis of tuberculosis. This has been potentiated by the development of bedaquiline (BDQ), a novel small molecule inhibitor that selectively inhibits mycobacterial F1Fo‐ATP synthase by targeting its rotor c‐ring, resulting in the disruption of ATP synthesis and consequential cell death. Although the structural resolution of the mycobacterial C9 ring in co`mplex with BDQ provided the first‐hand detail of BDQ interaction at the c‐ring region of the ATP synthase, there still remains a need to obtain essential and dynamic insights into the mechanistic activity of this drug molecule towards crucial survival machinery of Mtb. As such, for the first time, we report an atomistic model to describe the structural dynamics that explicate the experimentally reported antagonistic features of BDQ in halting ion shuttling by the mycobacterial c‐ring, using molecular dynamics simulation and the Molecular Mechanics/Poisson‐Boltzmann Surface Area methods. Results showed that BDQ exhibited a considerably high ΔG while it specifically maintained high‐affinity interactions with Glu65B and Asp32B, blocking their crucial roles in proton binding and shuttling, which is required for ATP synthesis. Moreover, the bulky nature of BDQ induced a rigid and compact conformation of the rotor c‐ring, which impedes the essential rotatory motion that drives ion exchange and shuttling. In addition, the binding affinity of a BDQ molecule was considerably increased by the complementary binding of another BDQ molecule, which indicates that an increase in BDQ molecule enhances inhibitory potency against Mtb ATP synthase. Taken together, findings provide atomistic perspectives into the inhibitory mechanisms of BDQ coupled with insights that could enhance the structure‐based design of novel ATP synthase inhibitors towards the treatment of tuberculosis.

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The present review describes the importance of structural features of potential chemical scaffolds as well as the role of computational approaches like ligand docking, molecular dynamics, QSAR and pharmacophore modeling in the development of novel MAO inhibitors.

This approach can potentially be enforced for the discovery and design of drugs against a wide range of resistance targets.

The novel coronavirus disease of 2019 (COVID-19) caused disruptions in the delivery of higher education around the globe. To understand how universities and students are dealing with the sudden change from in-person course delivery to online format, this cross-sectional mixed-method study aimed to (a) ascertain the impact of the COVID-19 pandemic on students’ ability to access online learning; (b) examine how college students adapted to changes in the learning/teaching environment; and (c) explore the students’ perspective on measures that institutions of higher learning could have adopted to ease the abrupt transition to online learning. Results indicate a majority of participants in the US reported access to internet and computers for off-campus learning during the COVID-19 pandemic. A little over half of participants from Africa reported internet access during the COVID-19 pandemic (82% of participants from Nigeria and 66.7% from Ghana). Participants from Cameroon reported the lowest percentage of access to online learning at 59.1%. Participants from Africa reported challenges in adapting to online format due to inadequate access to necessary technological resources such as a reliable internet and computer. Participants identified internal and external resources that could have been adopted to better deal with the transition to online learning. Institutions of higher learning can learn from their initial response to the COVID-19 pandemic to formulate and adjust policies that provide flexibility to effectively transition to online learning while catering to the social, educational and health needs of their students.