A5073541188- Synthesis and biological activity
- Crystallography and molecular interactions
- Computational Drug Discovery Methods
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Organic Electronics and Photovoltaics
- Inorganic Fluorides and Related Compounds
- Boron and Carbon Nanomaterials Research
- Molecular Junctions and Nanostructures
- Conducting polymers and applications
- Graphene research and applications
- Microbial Natural Products and Biosynthesis
- Advanced Chemical Physics Studies
- HIV/AIDS drug development and treatment
- Synthesis and Characterization of Heterocyclic Compounds
- Fungal Biology and Applications
- Nonlinear Optical Materials Research
- Drug Transport and Resistance Mechanisms
- Fullerene Chemistry and Applications
- SARS-CoV-2 and COVID-19 Research
- Cancer therapeutics and mechanisms
- Metal complexes synthesis and properties
- Synthesis and Biological Evaluation
- Cholinesterase and Neurodegenerative Diseases
- Marine Sponges and Natural Products
College of Applied Sciences, Nizwa
2025
Minia University
2016-2025
University of KwaZulu-Natal
2022-2025
Cairo University
2025
Bauchi State University
2025
Management Sciences (United States)
2025
Computational Physics (United States)
2025
University of Applied Science and Technology
2025
Abu Dhabi National Oil (United Arab Emirates)
2022-2024
University of Zululand
2022-2024
Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span efficiency. In this research, seven new molecules were designed improve the working efficiency of by utilizing a terminal acceptor modification approach. The perceived A2–D–A1–D–A2 configuration-based possess lower band gap ranging from 1.95 2.21 eV compared pre-existing reference molecule (RW), which has 2.23 eV. modified also exhibit higher λmax values...
A halogen bond is a noncovalent between atom (X) and Lewis base (Y). This type of attributed to the anisotropic distribution charge density on atom, resulting in formation positive cap (called σ-hole) centered A-X axis. The current research first reported molecular mechanical study bonding, region was represented by an extra-point (EP) charge. correlation X-EP distance X…Y length explored determine optimal position EP. test set 27 halogen-containing molecules complexed various bases studied...
SARS-CoV-2 or Coronavirus disease 19 (COVID-19) is a rapidly spreading, highly contagious, and sometimes fatal for which drug discovery vaccine development are critical. papain-like protease (PLpro) was used to virtually screen 1697 clinical FDA-approved drugs. Among the top results expected bind with PLpro strongly were three cell protectives antioxidants (NAD+, quercitrin, oxiglutatione), antivirals (ritonavir, moroxydine, zanamivir), two antimicrobials (doripenem sulfaguanidine),...
In December 2019, a COVID-19 epidemic was discovered in Wuhan, China, and since has disseminated around the world impacting human health for millions. Herein, in-silico drug discovery approaches have been utilized to identify potential natural products (NPs) as Severe Acute Respiratory Syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) inhibitors. The MolPort database that contains over 100,000 NPs screened filtered using molecular docking techniques. Based on calculated scores, top...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a recently emanating human infectious that causes COVID-19 disease. On 11th March 2020, it has been announced as pandemic by the World Health Organization (WHO). Recently, several repositioned drugs have subjected to clinical investigations anti-COVID-19 drugs. Here, in silico drug discovery tools were utilized evaluate binding affinities and features of eighteen candidates against SARS-CoV-2 main protease (Mpro). Molecular...
In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations all performed, and optoelectronic properties computed employing different functionals. Every constructed molecule has a significant bathochromic shift in maximum absorption value (λmax) except AM6. AM1-AM4 represented narrow band gap (Eg) low excitation energy values. The AM6 have higher electron mobility. Comparing AM2 to...
Improving the charge mobility and optoelectronic properties of indacenodithiophene-based small molecule acceptors is a key challenge to improving overall efficiency. In this current research, seven newly designed molecules (DT1-DT7) comprising core are presented tune energy levels, enhance mobility, improve photovoltaic performance IDTV-ThIC via density functional theory. All were by end-capped modification substituting terminal with strong electron-withdrawing moieties. Among all examined...
In this quantum chemical approach, we studied the effect of inserting various π-linkers to reveal photovoltaic properties SJ-IC. Results showed that newly proposed molecules outperformed reference SJ-IC in context properties.
In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A-D-A type) molecule, it is aim to improve photovoltaic characteristics organic solar cells (OSCs). After π-spacer insertion into reference molecule (DF-R), six new molecules (DF-M1 DF-M6) were designed. The optoelectronic attributes inspected theoretically calculated using MPW1PW91/6-31G(d,p) level theory. All proposed possessed lower band gap (Eg), higher value...
Abstract The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to development novel materials for active layer. current investigations reveal potential nine previously unexplored molecules ( TP1–TP9 ) designed by end group modification TPT4F molecule. These were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach study various photovoltaic geometrical parameters. results obtained through computations indicated improvement...
Herein, the DrugBank database which contains 10,036 approved and investigational drugs was explored deeply for potential that target SARS-CoV-2 main protease (Mpro). Filtration process of conducted using three levels accuracy molecular docking calculations. The top 35 with scores > −11.0 kcal/mol were then subjected to 10 ns dynamics (MD) simulations followed by mechanics–generalized Born surface area (MM-GBSA) binding energy results showed DB02388 Cobicistat (DB09065) exhibited affinities...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent for COVID-19 pandemic, which generated more than 1.82 million deaths in 2020 alone, addition to 83.8 infections. Currently, there no antiviral medication treat COVID-19. In search drug leads, marine-derived metabolites are reported here as prospective SARS-CoV-2 inhibitors. Two hundred and twenty-seven terpene natural products isolated from biodiverse Red-Sea ecosystem were screened inhibitor activity against...