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Tytuł:
Quantum mechanics implementation in drug-design workflows: does it really help?
Autorzy:
Arodola OA
Soliman MES
Pokaż więcej
Temat:
Quantum mechanics
drug discovery
drug design
molecular mechanics
molecular dynamics
in-silico tools
Therapeutics. Pharmacology
RM1-950
Źródło:
Drug Design, Development and Therapy, Vol Volume 11, Pp 2551-2564 (2017)
Opis pliku:
electronic resource
Relacje:
https://www.dovepress.com/quantum-mechanics-implementation-in-drug-design-workflows-does-it-real-peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881
Dostęp URL:
https://doaj.org/article/b86e5932acd444f488611ff85b944f51  Link otwiera się w nowym oknie
Czasopismo naukowe
Szczegóły
Tytuł:
Could the FDA-approved anti-HIV PR inhibitors be promising anticancer agents? An answer from enhanced docking approach and molecular dynamics analyses
Autorzy:
Arodola OA
Soliman MES
Pokaż więcej
Temat:
Therapeutics. Pharmacology
RM1-950
Źródło:
Drug Design, Development and Therapy, Vol 2015, Iss default, Pp 6055-6065 (2015)
Opis pliku:
electronic resource
Relacje:
https://www.dovepress.com/could-the-fda-approved-anti-hiv-pr-inhibitors-be-promising-anticancer--peer-reviewed-article-DDDT; https://doaj.org/toc/1177-8881
Dostęp URL:
https://doaj.org/article/0716edc3a1c9445f8cc9bf0a475b5336  Link otwiera się w nowym oknie
Czasopismo naukowe
Szczegóły
Tytuł:
The Unusual Architecture of RNA-Dependent RNA Polymerase (RdRp)'s Catalytic Chamber Provides a Potential Strategy for Combination Therapy against COVID-19.
Autorzy:
Metwally K; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Tabuk, Tabuk 71491, Saudi Arabia.; Department of Medicinal Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig 44519, Egypt.
Abo-Dya NE; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Tabuk, Tabuk 71491, Saudi Arabia.; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig 44519, Egypt.
Alahmdi MI; Department of Chemistry, Faculty of Science, University of Tabuk, Tabuk 71491, Saudi Arabia.
Albalawi MZ; Pharm D Program, Faculty of Pharmacy, University of Tabuk, Tabuk 71491, Saudi Arabia.
Yahya G; Department of Microbiology and Immunology, Faculty of Pharmacy, Zagazig University, Zagazig 44519, Egypt.
Aljoundi A; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.
Salifu EY; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.
Elamin G; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.
Ibrahim MAA; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.; CompChem Lab, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Sayed Y; Protein Structure-Function Research Unit, School of Molecular and Cell Biology, University of the Witwatersrand, Johannesburg 2050, South Africa.
Fanucchi S; Protein Structure-Function Research Unit, School of Molecular and Cell Biology, University of the Witwatersrand, Johannesburg 2050, South Africa.
Soliman MES; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Mar 20; Vol. 28 (6). Date of Electronic Publication: 2023 Mar 20.
Typ publikacji:
Journal Article
MeSH Terms:
COVID-19*
Humans ; RNA-Dependent RNA Polymerase/metabolism ; SARS-CoV-2/metabolism ; RNA, Viral ; Suramin ; Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; Antiviral Agents/chemistry ; Molecular Docking Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Artificial Intelligence, Machine Learning, and Big Data for Ebola Virus Drug Discovery.
Autorzy:
Kwofie SK; Department of Biomedical Engineering, School of Engineering Sciences, College of Basic and Applied Sciences, University of Ghana, Accra P.O. Box LG 77, Ghana.; West African Centre for Cell Biology of Infectious Pathogens, Department of Biochemistry, Cell and Molecular Biology, University of Ghana, Accra P.O. Box LG 54, Ghana.
Adams J; Department of Parasitology, Noguchi Memorial Institute for Medical Research, University of Ghana, Accra P.O. Box LG 581, Ghana.
Broni E; Department of Biomedical Engineering, School of Engineering Sciences, College of Basic and Applied Sciences, University of Ghana, Accra P.O. Box LG 77, Ghana.; Department of Parasitology, Noguchi Memorial Institute for Medical Research, University of Ghana, Accra P.O. Box LG 581, Ghana.; Department of Medicine, Loyola University Medical Center, Maywood, IL 60153, USA.
Enninful KS; Department of Parasitology, Noguchi Memorial Institute for Medical Research, University of Ghana, Accra P.O. Box LG 581, Ghana.; Department of Biomedical Engineering, McKelvey School of Engineering, Washington University in St. Louis, St. Louis, MO 63105, USA.
Agoni C; Discipline of Pharmaceutical Sciences, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.; Conway Institute of Biomolecular and Biomedical Research, School of Medicine, University College of Dublin, D04 V1W8 Dublin 4, Ireland.
Soliman MES; Discipline of Pharmaceutical Sciences, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4001, South Africa.
Wilson MD; Department of Parasitology, Noguchi Memorial Institute for Medical Research, University of Ghana, Accra P.O. Box LG 581, Ghana.; Department of Medicine, Loyola University Medical Center, Maywood, IL 60153, USA.
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Źródło:
Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2023 Feb 21; Vol. 16 (3). Date of Electronic Publication: 2023 Feb 21.
Typ publikacji:
Journal Article
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Chetomin, a SARS-CoV-2 3C-like Protease (3CL ) Inhibitor: In Silico Screening, Enzyme Docking, Molecular Dynamics and Pharmacokinetics Analysis.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.; School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Abdelrahman AHM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Mohamed DEM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abdeljawaad KAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Naeem MA; Ain Shams University Specialized Hospital, Ain Shams University, Cairo 11588, Egypt.
Gabr GA; Department of Pharmacology and Toxicology, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Agricultural Genetic Engineering Research Institute (AGERI), Agricultural Research Center, Giza 12619, Egypt.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Soliman MES; Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Sidhom PA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt.
Paré PW; Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX 79409, USA.
Hegazy MF; Chemistry of Medicinal Plants Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt.
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Źródło:
Viruses [Viruses] 2023 Jan 15; Vol. 15 (1). Date of Electronic Publication: 2023 Jan 15.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
SARS-CoV-2*/metabolism
COVID-19*
Humans ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Peptide Hydrolases/metabolism ; Viral Nonstructural Proteins/metabolism ; Cysteine Endopeptidases/metabolism ; Protease Inhibitors/chemistry ; Antiviral Agents/therapeutic use
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Novel Sunifiram-carbamate hybrids as potential dual acetylcholinesterase inhibitor and NMDAR co-agonist: simulation-guided analogue design and pharmacological screening.
Autorzy:
Agha KA; Department of Organic and Medicinal Chemistry, Faculty of Pharmacy, Fayoum University, Fayoum, Egypt.; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig, Egypt.
Abo-Dya NE; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig, Egypt.; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Tabuk, Tabuk, Saudi Arabia.
Issahaku AR; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Agoni C; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Soliman MES; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Abdel-Aal EH; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig, Egypt.
Abdel-Samii ZK; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig, Egypt.
Ibrahim TS; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig, Egypt.; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, King Abdulaziz University, Jeddah, Saudi Arabia.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 1241-1256.
Typ publikacji:
Journal Article
MeSH Terms:
Cholinesterase Inhibitors*/chemistry
Cholinesterase Inhibitors*/pharmacology
Nootropic Agents*
Acetylcholinesterase/metabolism ; Animals ; Carbamates/pharmacology ; Donepezil ; Piperazines ; Rats ; Receptors, N-Methyl-D-Aspartate
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review.
Autorzy:
Kumi RO; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, Westville Campus, University of KwaZulu-Natal, Durban 4001, South Africa.; Department of Industrial and Health Sciences, Faculty of Applied Sciences, Takoradi Technical University, Takoradi 256, Ghana.
Oti B; Department of Industrial and Health Sciences, Faculty of Applied Sciences, Takoradi Technical University, Takoradi 256, Ghana.
Abo-Dya NE; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Tabuk, Tabuk 71491, Saudi Arabia.; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy, Zagazig University, Zagazig 44519, Egypt.
Alahmdi MI; Department of Chemistry, Faculty of Science, University of Tabuk, Tabuk 71491, Saudi Arabia.
Soliman MES; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, Westville Campus, University of KwaZulu-Natal, Durban 4001, South Africa.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Nov 16; Vol. 27 (22). Date of Electronic Publication: 2022 Nov 16.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Parasites*
Antimalarials*/pharmacology
Antimalarials*/therapeutic use
Antimalarials*/chemistry
Artemisinins*/metabolism
Malaria*/drug therapy
Animals ; Humans ; Plasmodium falciparum
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Evaluation of the active constituents of Nilavembu Kudineer for viral replication inhibition against SARS-CoV-2: An approach to targeting RNA-dependent RNA polymerase (RdRp).
Autorzy:
Kuriakose A; Department of Pharmacognosy, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.; Department of Pharmacology, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Nair B; Department of Pharmacognosy, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.; Department of Pharmacology, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Abdelgawad MA; Department of Pharmaceutical Chemistry, College of Pharmacy, Jouf University, Sakaka, Al Jouf, Saudi Arabia.
Adewum AT; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa.
Soliman MES; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa.
Mathew B; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
Nath LR; Department of Pharmacognosy, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi, India.
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Źródło:
Journal of food biochemistry [J Food Biochem] 2022 Nov; Vol. 46 (11), pp. e14367. Date of Electronic Publication: 2022 Aug 22.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
COVID-19 Drug Treatment*
RNA-Dependent RNA Polymerase*/antagonists & inhibitors
Plant Preparations*/therapeutic use
Humans ; Molecular Docking Simulation ; SARS-CoV-2/drug effects ; SARS-CoV-2/physiology ; Viral Proteins ; Virus Replication/drug effects ; Medicine, Ayurvedic
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Effects of Lewis Basicity and Acidity on σ-Hole Interactions in Carbon-Bearing Complexes: A Comparative Ab Initio Study.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.; School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South Africa.
Shehata MNI; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Rady ASM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abuelliel HAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abd Elhafez HSM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Oraby HF; Deanship of Scientific Research, Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Hasanin THA; Department of Chemistry, College of Science, Jouf University, Sakaka P.O. Box 2014, Saudi Arabia.
Soliman MES; Molecular Bio-Computation and Drug Design Research Laboratory, School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South Africa.
Moussa NAM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Oct 27; Vol. 23 (21). Date of Electronic Publication: 2022 Oct 27.
Typ publikacji:
Journal Article
MeSH Terms:
Lewis Bases*/chemistry
Carbon*
Lewis Acids/chemistry ; Electrons
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Adsorption of Chlormethine Anti-Cancer Drug on Pure and Aluminum-Doped Boron Nitride Nanocarriers: A Comparative DFT Study.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.; School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South Africa.
Rady ASM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Mandarawe AMA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Mohamed LA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Hasanin THA; Department of Chemistry, College of Science, Jouf University, Sakaka P.O. Box 2014, Saudi Arabia.
Sidhom PA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt.
Soliman MES; Molecular Bio-Computation and Drug Design Research Laboratory, School of Health Sciences, University of Kwa-Zulu-Natal, Westville, Durban 4000, South Africa.
Moussa NAM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
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Źródło:
Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2022 Sep 23; Vol. 15 (10). Date of Electronic Publication: 2022 Sep 23.
Typ publikacji:
Journal Article
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Exploring Natural Product Activity and Species Source Candidates for Hunting ABCB1 Transporter Inhibitors: An In Silico Drug Discovery Study.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abdeljawaad KAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abdelrahman AHM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Jaragh-Alhadad LA; Department of Chemistry, Faculty of Science, Kuwait University, Safat 13060, Kuwait.
Oraby HF; Deanship of Scientific Research, Umm Al-Qura University, Makkah 21955, Saudi Arabia.; Department of Crop Science, Faculty of Agriculture, Zagazig University, Zagazig 44519, Egypt.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia.
Mekhemer GAH; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Gabr GA; Department of Pharmacology and Toxicology, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.; Agricultural Genetic Engineering Research Institute (AGERI), Agricultural Research Center, Giza 12619, Egypt.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Sidhom PA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt.
Soliman MES; Molecular Bio-Computation and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Moustafa MF; Department of Biology, College of Science, King Khalid University, Abha 9004, Saudi Arabia.; Department of Botany and Microbiology, Faculty of Science, South Valley University, Qena 83523, Egypt.
Paré PW; Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX 79409, USA.
Hegazy MF; Chemistry of Medicinal Plants Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 May 12; Vol. 27 (10). Date of Electronic Publication: 2022 May 12.
Typ publikacji:
Journal Article
MeSH Terms:
Antineoplastic Agents*/pharmacology
Biological Products*/pharmacology
ATP Binding Cassette Transporter, Subfamily B/metabolism ; Drug Discovery ; Prospective Studies
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
External Electric Field Effect on the Strength of σ-Hole Interactions: A Theoretical Perspective in Like⋯Like Carbon-Containing Complexes.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Moussa NAM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Kamel AAK; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Shehata MNI; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Ahmed MN; Department of Chemistry, The University of Azad Jammu and Kashmir, Muzaffarabad 13100, Pakistan.
Taha F; Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abourehab MAS; Department of Pharmaceutics, Faculty of Pharmacy, Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia.
Soliman MES; Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 May 05; Vol. 27 (9). Date of Electronic Publication: 2022 May 05.
Typ publikacji:
Journal Article
MeSH Terms:
Carbon*
Quantum Theory*
Electricity ; Static Electricity
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Type I-IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Saeed RRA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Shehata MNI; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Ahmed MN; Department of Chemistry, The University of Azad Jammu and Kashmir, Muzaffarabad 13100, Pakistan.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Khowdiary MM; Chemistry Department, Faculty of Applied Science, Umm Al-Qura University, Al-Lith Branch, Makkah 24211, Saudi Arabia.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh 13713, Saudi Arabia.
Soliman MES; Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Moussa NAM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Mar 14; Vol. 23 (6). Date of Electronic Publication: 2022 Mar 14.
Typ publikacji:
Journal Article
MeSH Terms:
Halogens*/chemistry
Hydrocarbons, Halogenated*
Benzene ; Models, Theoretical
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Nature-Inspired O -Benzyl Oxime-Based Derivatives as New Dual-Acting Agents Targeting Aldose Reductase and Oxidative Stress.
Autorzy:
Ciccone L; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.; Département Médicaments et Technologies pour la Santé (DMTS), Université Paris Saclay, Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), Institut National de Recherche pour l'Agricolture, l'Alimentation et l'Environment (INRAE), SIMoS, 91191 Gif-sur-Yvette, France.; Centre for Instrumentation Sharing, University of Pisa (CISUP), Lungarno Pacinotti 43, 56126 Pisa, Italy.
Petrarolo G; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
Barsuglia F; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
Fruchart-Gaillard C; Département Médicaments et Technologies pour la Santé (DMTS), Université Paris Saclay, Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), Institut National de Recherche pour l'Agricolture, l'Alimentation et l'Environment (INRAE), SIMoS, 91191 Gif-sur-Yvette, France.
Cassar Lajeunesse E; Département Médicaments et Technologies pour la Santé (DMTS), Université Paris Saclay, Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), Institut National de Recherche pour l'Agricolture, l'Alimentation et l'Environment (INRAE), SIMoS, 91191 Gif-sur-Yvette, France.
Adewumi AT; Molecular Bio-Computation and Drug Design Laboratory, School of Health Science, Westville Campus, University of KwaZulu-Natal, Durban 4001, South Africa.
Soliman MES; Molecular Bio-Computation and Drug Design Laboratory, School of Health Science, Westville Campus, University of KwaZulu-Natal, Durban 4001, South Africa.
La Motta C; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.; Centre for Instrumentation Sharing, University of Pisa (CISUP), Lungarno Pacinotti 43, 56126 Pisa, Italy.
Orlandini E; Centre for Instrumentation Sharing, University of Pisa (CISUP), Lungarno Pacinotti 43, 56126 Pisa, Italy.; Department of Earth Sciences, University of Pisa, Via Santa Maria 53, 56126 Pisa, Italy.; Research Center 'E. Piaggio', University of Pisa, Largo Lucio Lazzarino 1, 56122 Pisa, Italy.
Nencetti S; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.; Centre for Instrumentation Sharing, University of Pisa (CISUP), Lungarno Pacinotti 43, 56126 Pisa, Italy.
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Źródło:
Biomolecules [Biomolecules] 2022 Mar 14; Vol. 12 (3). Date of Electronic Publication: 2022 Mar 14.
Typ publikacji:
Journal Article
MeSH Terms:
Aldehyde Reductase*/metabolism
Oximes*/pharmacology
Antioxidants/pharmacology ; Enzyme Inhibitors/pharmacology ; Molecular Structure ; Oxidative Stress
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Exploring Toxins for Hunting SARS-CoV-2 Main Protease Inhibitors: Molecular Docking, Molecular Dynamics, Pharmacokinetic Properties, and Reactome Study.
Autorzy:
Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abdelrahman AHM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Jaragh-Alhadad LA; Department of Chemistry, Faculty of Science, Kuwait University, Kuwait City 13060, Kuwait.; Cardiovascular and Metabolic Sciences Department, Lerner Research Institute, Cleveland Clinic, Cleveland, OH 44195, USA.
Atia MAM; Molecular Genetics and Genome Mapping Laboratory, Genome Mapping Department, Agricultural Genetic Engineering Research Institute (AGERI), Agricultural Research Center (ARC), Giza 12619, Egypt.
Alzahrani OR; Department of Biology, Faculty of Science, University of Tabuk, Tabuk 71491, Saudi Arabia.
Ahmed MN; Department of Chemistry, The University of Azad Jammu and Kashmir, Muzaffarabad 13100, Pakistan.
Moustafa MS; Department of Chemistry, Faculty of Science, Kuwait University, Kuwait City 13060, Kuwait.
Soliman MES; Molecular Modelling and Drug Design Research Group, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Shawky AM; Science and Technology Unit (STU), Umm Al-Qura University, Makkah 21955, Saudi Arabia.
Paré PW; Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX 79409, USA.
Hegazy MF; Chemistry of Medicinal Plants Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt.
Sidhom PA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt.
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Źródło:
Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2022 Jan 27; Vol. 15 (2). Date of Electronic Publication: 2022 Jan 27.
Typ publikacji:
Journal Article
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Replacement of Chalcone-Ethers with Chalcone-Thioethers as Potent and Highly Selective Monoamine Oxidase-B Inhibitors and Their Protein-Ligand Interactions.
Autorzy:
Mathew B; Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi 682041, India.
Oh JM; Department of Pharmacy, and Research Institute of Life Pharmaceutical Sciences, Sunchon National University, Suncheon 57922, Korea.
Khames A; Department of Pharmaceutics and Industrial Pharmacy, College of Pharmacy, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia.
Abdelgawad MA; Department of Pharmaceutical Chemistry, College of Pharmacy, Jouf University, Sakaka 72341, Saudi Arabia.
Rangarajan TM; Department of Chemistry, Sri Venketeswara College, University of Delhi, New Delhi 110021, India.
Nath LR; Department of Pharmacognosy, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi 682041, India.
Agoni C; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, Westville Campus, University of KwaZulu-Natal, Durban 4001, South Africa.
Soliman MES; Molecular Bio-Computation and Drug Design Laboratory, School of Health Sciences, Westville Campus, University of KwaZulu-Natal, Durban 4001, South Africa.
Mathew GE; Department of Pharmacology, Grace College of Pharmacy, Palakkad 678004, India.
Kim H; Department of Pharmacy, and Research Institute of Life Pharmaceutical Sciences, Sunchon National University, Suncheon 57922, Korea.
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Źródło:
Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2021 Nov 11; Vol. 14 (11). Date of Electronic Publication: 2021 Nov 11.
Typ publikacji:
Journal Article
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Formulation of pH-Responsive Quatsomes from Quaternary Bicephalic Surfactants and Cholesterol for Enhanced Delivery of Vancomycin against Methicillin Resistant Staphylococcus aureus .
Autorzy:
Hassan D; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
Omolo CA; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.; Department of Pharmaceutics and Pharmacy Practice, School of Pharmacy and Health Sciences, United States International University-Africa, P. O. Box 14634, Nairobi 00800, Kenya.
Fasiku VO; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
Elrashedy AA; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
Mocktar C; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
Nkambule B; Department of Physiology, School of Laboratory Medicine and Medical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
Soliman MES; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
Govender T; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Private Bag X54001, Durban 4000, South Africa.
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Źródło:
Pharmaceutics [Pharmaceutics] 2020 Nov 14; Vol. 12 (11). Date of Electronic Publication: 2020 Nov 14.
Typ publikacji:
Journal Article
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Supramolecular self-assembled drug delivery system (SADDs) of vancomycin and tocopherol succinate as an antibacterial agent: in vitro , in silico and in vivo evaluations.
Autorzy:
Salih M; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Omolo CA; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.; School of Pharmacy and Health Sciences, United States International University, Nairobi, Kenya.
Devnarain N; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Elrashedy AA; Molecular Bio-computation and Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Mocktar C; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Soliman MES; Molecular Bio-computation and Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Govender T; Discipline of Pharmaceutical Sciences, College of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
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Źródło:
Pharmaceutical development and technology [Pharm Dev Technol] 2020 Nov; Vol. 25 (9), pp. 1090-1108. Date of Electronic Publication: 2020 Aug 05.
Typ publikacji:
Journal Article
MeSH Terms:
Anti-Bacterial Agents/*pharmacology
Vancomycin/*pharmacology
alpha-Tocopherol/*pharmacology
A549 Cells ; Animals ; Cell Line ; Cell Line, Tumor ; Computer Simulation ; Drug Carriers/chemistry ; Drug Delivery Systems/methods ; HEK293 Cells ; Humans ; MCF-7 Cells ; Methicillin-Resistant Staphylococcus aureus/drug effects ; Mice ; Mice, Inbred BALB C ; Microbial Sensitivity Tests/methods ; Nanoparticles/chemistry ; Particle Size ; Staphylococcal Infections/drug therapy
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding.
Autorzy:
Aljoundi A; Molecular Bio-Computation & Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
El Rashedy A; Molecular Bio-Computation & Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Appiah-Kubi P; Molecular Bio-Computation & Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
Soliman MES; Molecular Bio-Computation & Drug Design Lab, School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2020 Sep 16; Vol. 25 (18). Date of Electronic Publication: 2020 Sep 16.
Typ publikacji:
Journal Article
MeSH Terms:
Cysteine/*chemistry
HSP72 Heat-Shock Proteins/*metabolism
Lysine/*chemistry
Adenosine/chemistry ; Cluster Analysis ; HSP72 Heat-Shock Proteins/antagonists & inhibitors ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Principal Component Analysis ; Protein Conformation, alpha-Helical
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Deciphering the canonical blockade of activated Hageman factor (FXIIa) by benzamidine in the coagulation cascade: A thorough dynamical perspective.
Autorzy:
Salifu EY; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Agoni C; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Olotu FA; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
Dokurugu YM; College of Pharmacy and Pharmaceutical Sciences, Florida Agricultural and Mechanical University, FAMU, Tallahassee, FL, USA.
Soliman MES; Molecular Bio-computation and Drug Design Laboratory, School of Health Sciences, University of KwaZulu-Natal, Durban, South Africa.
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Źródło:
Chemical biology & drug design [Chem Biol Drug Des] 2019 Sep; Vol. 94 (5), pp. 1905-1918. Date of Electronic Publication: 2019 Jul 21.
Typ publikacji:
Journal Article
MeSH Terms:
Benzamidines/*chemistry
Blood Coagulation/*drug effects
Factor XIIa/*antagonists & inhibitors
Fibrinolytic Agents/*chemistry
Amino Acid Sequence ; Catalytic Domain ; Drug Design ; Factor XIIa/chemistry ; Humans ; Molecular Dynamics Simulation ; Protein Binding ; Protein Conformation ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Wyświetlanie 1-20 z 24

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