Publications by authors named "Mahmoud A A Ibrahim"

23Publications

In silico drug discovery of major metabolites from spices as SARS-CoV-2 main protease inhibitors.

Comput Biol Med 2020 Oct 8;126:104046. Epub 2020 Oct 8.

Chemistry of Medicinal Plants Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza, 12622, Egypt; Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Staudinger Weg 5, 55128, Mainz, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.compbiomed.2020.104046DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7543985PMC
October 2020

σ-Hole and Lone-Pair Hole Interactions in Chalcogen-Containing Complexes: A Comparative Study.

ACS Omega 2020 Sep 19;5(34):21631-21640. Epub 2020 Aug 19.

Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.

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http://dx.doi.org/10.1021/acsomega.0c02362DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7469375PMC
September 2020

Unconventional Type III Halogen···Halogen Interactions: A Quantum Mechanical Elucidation of σ-Hole···σ-Hole and Di-σ-Hole Interactions.

ACS Omega 2020 Sep 19;5(34):21824-21835. Epub 2020 Aug 19.

Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.

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http://dx.doi.org/10.1021/acsomega.0c02887DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7469378PMC
September 2020

drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors.

J Biomol Struct Dyn 2020 Jul 20:1-12. Epub 2020 Jul 20.

Chemistry of Medicinal Plants Department, National Research Centre, Giza, Egypt.

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http://dx.doi.org/10.1080/07391102.2020.1791958DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7441803PMC
July 2020

Natural-like products as potential SARS-CoV-2 M inhibitors: drug discovery.

J Biomol Struct Dyn 2020 Jul 8:1-13. Epub 2020 Jul 8.

Chemistry of Medicinal Plants Department, National Research Centre, El-Tahrir St, Dokki, Giza, Egypt.

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http://dx.doi.org/10.1080/07391102.2020.1790037DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7443551PMC
July 2020

Pigmentosins from sp. as antibiofilm agents and a new glycosylated asperfuran from .

Beilstein J Org Chem 2019 16;15:2968-2981. Epub 2019 Dec 16.

Microbial Drugs, Helmholtz Centre for Infection Research GmbH (HZI), Inhoffenstraße 7, 38124 Braunschweig, Germany.

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http://dx.doi.org/10.3762/bjoc.15.293DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6941404PMC
December 2019

Identification of novel Plasmodium falciparum PI4KB inhibitors as potential anti-malarial drugs: Homology modeling, molecular docking and molecular dynamics simulations.

Comput Biol Chem 2019 Jun 23;80:79-89. Epub 2019 Mar 23.

Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.

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http://dx.doi.org/10.1016/j.compbiolchem.2019.03.010DOI Listing
June 2019

Design, synthesis and biological evaluation of fused naphthofuro[3,2-c] quinoline-6,7,12-triones and pyrano[3,2-c]quinoline-6,7,8,13-tetraones derivatives as ERK inhibitors with efficacy in BRAF-mutant melanoma.

Bioorg Chem 2019 02 23;82:290-305. Epub 2018 Oct 23.

Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, 61519 El Minia, Egypt; Division of Chemical Biology and Medicinal Chemistry, The University of Texas at Austin, Austin, TX 78712, USA. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S00452068183099
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http://dx.doi.org/10.1016/j.bioorg.2018.10.044DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6543826PMC
February 2019

Synthesis of novel 1,2-bis-quinolinyl-1,4-naphthoquinones: ERK2 inhibition, cytotoxicity and molecular docking studies.

Bioorg Chem 2018 12 14;81:700-712. Epub 2018 Sep 14.

Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.

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http://dx.doi.org/10.1016/j.bioorg.2018.09.017DOI Listing
December 2018

Comparative Modeling and Evaluation of Leukotriene B4 Receptors for Selective Drug Discovery Towards the Treatment of Inflammatory Diseases.

Protein J 2018 12;37(6):518-530

Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.

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http://dx.doi.org/10.1007/s10930-018-9797-3DOI Listing
December 2018

Euphosantianane A⁻D: Antiproliferative Premyrsinane Diterpenoids from the Endemic Egyptian Plant .

Molecules 2018 Sep 1;23(9). Epub 2018 Sep 1.

Department of Pharmaceutical Biology, Institute of Pharmacy and Biochemistry, University of Mainz, Staudinger Weg 5, 55128 Mainz, Germany.

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http://dx.doi.org/10.3390/molecules23092221DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6225227PMC
September 2018

Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach.

J Mol Model 2018 Jul 27;24(8):219. Epub 2018 Jul 27.

Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.

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http://dx.doi.org/10.1007/s00894-018-3752-2DOI Listing
July 2018

Kaemgalangol A: Unusual seco-isopimarane diterpenoid from aromatic ginger Kaempferia galanga.

Fitoterapia 2018 Sep 18;129:47-53. Epub 2018 Jun 18.

Faculty of Pharmaceutical Sciences, Tokushima Bunri University, Yamashiro-cho, Tokushima 770-8514, Japan. Electronic address:

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http://dx.doi.org/10.1016/j.fitote.2018.06.010DOI Listing
September 2018

Synthesis, antiproliferative, anti-tubulin activity, and docking study of new 1,2,4-triazoles as potential combretastatin analogues.

Eur J Med Chem 2017 Dec 28;141:293-305. Epub 2017 Sep 28.

Medicinal Chemistry Department, Faculty of Pharmacy, Minia University, Minia, Egypt. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2017.09.063DOI Listing
December 2017

Structural insights into the South African HIV-1 subtype C protease: impact of hinge region dynamics and flap flexibility in drug resistance.

J Biomol Struct Dyn 2013 Dec 12;31(12):1370-80. Epub 2012 Nov 12.

a Protein Structure-Function Research Unit , School of Molecular and Cell Biology, University of Witwatersrand , Johannesburg , 2050 , South Africa .

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http://dx.doi.org/10.1080/07391102.2012.736774DOI Listing
December 2013

Molecular mechanical perspective on halogen bonding.

J Mol Model 2012 Oct 30;18(10):4625-38. Epub 2012 May 30.

School of Chemistry, University of Manchester, Oxford Road, Manchester M139PL, UK.

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http://link.springer.com/content/pdf/10.1007/s00894-012-1454
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http://link.springer.com/10.1007/s00894-012-1454-8
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http://dx.doi.org/10.1007/s00894-012-1454-8DOI Listing
October 2012

AMBER empirical potential describes the geometry and energy of noncovalent halogen interactions better than advanced semiempirical quantum mechanical method PM6-DH2X.

J Phys Chem B 2012 Mar 6;116(11):3659-69. Epub 2012 Mar 6.

School of Chemistry, University of Manchester, Oxford Road, Manchester M139PL, United Kingdom.

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http://dx.doi.org/10.1021/jp3003905DOI Listing
March 2012

Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

J Chem Inf Model 2011 Oct 26;51(10):2549-59. Epub 2011 Sep 26.

School of Chemistry, University of Manchester, Oxford Road, Manchester M139PL, United Kingdom.

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http://dx.doi.org/10.1021/ci2002582DOI Listing
October 2011

Molecular mechanical study of halogen bonding in drug discovery.

J Comput Chem 2011 Sep 19;32(12):2564-74. Epub 2011 May 19.

School of Chemistry, University of Manchester, Manchester, United Kingdom.

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http://dx.doi.org/10.1002/jcc.21836DOI Listing
September 2011