Development of Drug Product Formulations: Molecular Design and Early Candidates Screening

<div><p>Since the end of 2019, the coronavirus SARS-CoV-2 has caused more than 180,000 deaths all over the world, still lacking a medical treatment despite the concerns of the whole scientific community. Human Angiotensin-Converting Enzyme 2 (ACE2) was recently recognized as the transmembrane protein serving as SARS-CoV-2 entry point into cells, thus constituting the first biomolecular event leading to COVID-19 disease. Here, by means of a state-of-the-art computational approach, we propose a rational evaluation of the molecular mechanisms behind the formation of the complex and of the effects of possible ligands. Moreover, binding free energy between ACE2 and the active Receptor Binding Domain (RBD) of the SARS-CoV-2 spike protein is evaluated quantitatively, assessing the molecular mechanisms at the basis of the recognition and the ligand-induced decreased affinity. These results boost the knowledge on the molecular grounds of the SARS-CoV-2 infection and allow to suggest rationales useful for the subsequent rational molecular design to treat severe COVID-19 cases.</p></div>

Download Full-text

Restriction of Access to Dark State: A New Mechanistic Model for Heteroatom-Containing AIE Systems

10.26434/chemrxiv.8275325.v1 ◽

2019 ◽

Author(s):

Yujie Tu ◽

Junkai Liu ◽

Haoke Zhang ◽

Qian Peng ◽

Jacky W. Y. Lam ◽

...

Keyword(s):

Excited States ◽

Radiative Decay ◽

Molecular Design ◽

Mechanistic Model ◽

Zinc Ion ◽

Easy Access ◽

Triplet States ◽

Dark State ◽

Ion Probe ◽

Π State

Aggregation-induced emission (AIE) is an unusual photophysical phenomenon and provides an effective and advantageous strategy for the design of highly emissive materials in versatile applications such as sensing, imaging, and theragnosis. "Restriction of intramolecular motion" is the well-recognized working mechanism of AIE and have guided the molecular design of most AIE materials. However, it sometimes fails to be workable to some heteroatom-containing systems. Herein, in this work, we take more than one excited state into account and specify a mechanism –"restriction of access to dark state (RADS)" – to explain the AIE effect of heteroatom-containing molecules. An anthracene-based zinc ion probe named APA is chosen as the model compound, whose weak fluorescence in solution is ascribed to the easy access from the bright (π,π*) state to the closelying dark (n,π*) state caused by the strong vibronic coupling of the two excited states. By either metal complexation or aggregation, the dark state is less accessible due to the restriction of the molecular motion leading to the dark state and elevation of the dark state energy, thus the emission of the bright state is restored. RADS is found to be powerful in elucidating the photophysics of AIE materials with excited states which favor non-radiative decay, including overlap-forbidden states such as (n,π*) and CT states, spin-forbidden triplet states, which commonly exist in heteroatom-containing molecules.

Download Full-text

Dendritic core carbazole-based hole transporting materials for perovskite solar cells: molecular design, photovoltaic performance and impact of hole transporters and doping on the electrical response of the photovoltaic devices

10.29363/nanoge.iperop.2019.010 ◽

2018 ◽

Author(s):

Thanh-Tuan Bui ◽

Maria Ulfa ◽

Federica Maschietto ◽

Alistar Ottochian ◽

Mai-Phuong Nghiêm ◽

...

Keyword(s):

Solar Cells ◽

Molecular Design ◽

Electrical Response ◽

Photovoltaic Performance ◽

Perovskite Solar Cells ◽

Photovoltaic Devices ◽

Dendritic Core ◽

Hole Transporting ◽

Hole Transporting Materials

Download Full-text

MULTI - DIMENSIONAL ROLE OF A PHARMACIST IN HOSPITAL: A HEALTH CARE PROVIDER

Journal of Applied Pharmaceutical Sciences and Research ◽

10.31069/japsr.v1i3.13585 ◽

2018 ◽

pp. 5-7

Author(s):

Singh S ◽

Virmani T ◽

Virmani R ◽

Geeta . ◽

Gupta J

Keyword(s):

Health Care ◽

Urban Areas ◽

Health Care Services ◽

Drug Product ◽

Hospital Pharmacist ◽

Therapeutic Monitoring ◽

Direct Patient Care ◽

Rural And Urban Areas ◽

Rural And Urban

The objective of this study was to point out multi-dimensional role of a pharmacist with a special emphasis on the hospital pharmacist. Apharmacist is a person who is involved in designing, creating or manufacturing of a drug product, dispensing of a drug, managing and planning ofa pharmaceutical care. They are experts on the action and uses of drugs, including their chemistry, pharmacology and formulation. Theprofessional life of a hospital pharmacist might seem insignificant as compared to that of doctors, but actually they are highly trained healthprofessionals who plays important role in patient safety, patient compliance, therapeutic monitoring and even in direct patient care. With thepassage of time and advancements in health care services and pharmaceuticals, the role of a hospital pharmacist has become more diversified. Toa career, a hospital pharmacist must possess a diploma/degree in pharmacy from an accredited pharmacy college and must be registered with thestate pharmacy council of their respective region. In this study, we have assessed the behavior, communication skills, qualifications of thepharmacist, prescription handling ability and other factors to evaluate the diversified role of hospital pharmacist and their comparison withpharmacists practicing in rural and urban areas. Current surveys show that the pharmacists are not practicing as per the standard due to lack ofproper guidelines and watch over their practicing sense. The rules and guidelines prescribed by the Food and drug administration (FDA) andIndian pharmacopeia commission (IPC) were not followed by the pharmacist.

Download Full-text