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ArticlesPeer ReviewedFull Text
In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies
Author / Creator:Alesawy, Mohamed S. ; Elkaeed, Eslam B. ; Alsfouk, Aisha A. ; Metwaly, Ahmed M. ; Eissa, Ibrahim H.
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2021-10, Vol.26 (21), p.6593
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QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer...
Author / Creator:Jawarkar, Rahul D. ; Sharma, Praveen ; Jain, Neetesh ; Gandhi, Ajaykumar ; Mukerjee, Nobendu ; Al-Mutairi, Aamal A. ; Zaki, Magdi E. A. ; Al-Hussain, Sami A. ; Samad, Abdul ; Masand, Vijay H. ; Ghosh, Arabinda ; Bakal, Ravindra L.
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-08, Vol.27 (15), p.4951
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Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis
Author / Creator:Bukhari, Syed Nasir Abbas ; Elsherif, Mervat Abdelaziz ; Junaid, Kashaf ; Ejaz, Hasan ; Alam, Pravej ; Samad, Abdul ; Jawarkar, Rahul D. ; Masand, Vijay H.
Publisher:Basel: MDPI AG
Journal title:Pharmaceuticals (Basel, Switzerland), 2022-07, Vol.15 (7), p.834
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Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1
Author / Creator:Verma, Sant Kumar ; Kumar, Niraj ; Thareja, Suresh
Publisher:New York: Springer US
Journal title:Structural chemistry, 2021-06, Vol.32 (3), p.1289-1298
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Synthesis, biological evaluation, and molecular docking of new series of antitumor and apoptosis inducers designed as VEGFR-2 inhibitors
Author / Creator:Abdallah, Abdallah E. ; Mabrouk, Reda R. ; Al Ward, Maged Mohammed Saleh ; Eissa, Sally I. ; Elkaeed, Eslam B. ; Mehany, Ahmed B. M. ; Abo-Saif, Mariam A. ; El-Feky, Ola A. ; Alesawy, Mohamed S. ; El-Zahabi, Mohamed Ayman
Publisher:England: Taylor & Francis
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.573-591
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Mechanistic Analysis of Chemically Diverse Bromodomain-4 Inhibitors Using Balanced QSAR Analysis and Supported by X-ray Resolved Crystal Structures
Author / Creator:Zaki, Magdi E. A. ; Al-Hussain, Sami A. ; Al-Mutairi, Aamal A. ; Masand, Vijay H. ; Samad, Abdul ; Jawarkar, Rahul D.
Publisher:Basel: MDPI AG
Journal title:Pharmaceuticals (Basel, Switzerland), 2022-06, Vol.15 (6), p.745
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ArticlesFull Text
New Pharmaceuticals Study Findings Have Been Reported by Researchers at Jouf University (Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balan...
Publisher:NewsRX LLC
Journal title:Obesity, fitness, & wellness week, 2022-08, p.3623
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A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP
Author / Creator:Patel, Yogendra ; Gillet, Valerie J. ; Bravi, Gianpaolo ; Leach, Andrew R.
Publisher:Netherlands: Springer Nature B.V
Journal title:Journal of computer-aided molecular design, 2002-08, Vol.16 (8-9), p.653-681
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ArticlesFull Text
Investigators from Pedagogical University of Krakow Release New Data on Cancer (Pharmacophoric Features for a Very Potent 5-spirofluorenehydantoin Inhibitor of Cancer Efflux Pump Abcb1, Based On X-ray...
Publisher:NewsRX LLC
Journal title:Obesity, fitness, & wellness week, 2019-06, p.2590
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Mechanistic and Predictive QSAR Analysis of Diverse Molecules to Capture Salient and Hidden Pharmacophores for Anti-Thrombotic Activity
Author / Creator:Zaki, Magdi E. A. ; Al-Hussain, Sami A. ; Masand, Vijay H. ; Sabnani, Manoj K. ; Samad, Abdul
Publisher:Basel: MDPI AG
Journal title:International journal of molecular sciences, 2021-08, Vol.22 (15), p.8352
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ArticlesPeer ReviewedFull Text
In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors
Author / Creator:Mirza, Muhammad Usman ; Vanmeert, Michiel ; Froeyen, Matheus ; Ali, Amjad ; Rafique, Shazia ; Idrees, Muhammad
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2019-05, Vol.9 (1), p.6809, Article 6809
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ArticlesPeer ReviewedFull Text
Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B
Author / Creator:Masand, Vijay H. ; Al-Hussain, Sami A. ; Rathore, Mithilesh M. ; Thakur, Sumer D. ; Akasapu, Siddhartha ; Samad, Abdul ; Al-Mutairi, Aamal A. ; Zaki, Magdi E. A.
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2022-12, Vol.23 (23), p.14527
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ArticlesPeer ReviewedFull Text
QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA
Author / Creator:Jawarkar, Rahul D. ; Bakal, Ravindra L. ; Mukherjee, Nobendu ; Ghosh, Arabinda ; Zaki, Magdi E. A. ; AL-Hussain, Sami A. ; Al-Mutairi, Aamal A. ; Samad, Abdul ; Gandhi, Ajaykumar ; Masand, Vijay H.
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-07, Vol.27 (15), p.4758
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ArticlesPeer ReviewedFull Text
DOGS: Reaction-Driven de novo Design of Bioactive Compounds
Author / Creator:Hartenfeller, Markus ; Zettl, Heiko ; Walter, Miriam ; Rupp, Matthias ; Reisen, Felix ; Proschak, Ewgenij ; Weggen, Sascha ; Stark, Holger ; Schneider, Gisbert
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2012-02, Vol.8 (2), p.e1002380
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ArticlesPeer ReviewedFull Text
New benzoxazole derivatives as potential VEGFR-2 inhibitors and apoptosis inducers: design, synthesis, anti-proliferative evaluation, flowcytometric analysis, and in silico studies
Author / Creator:Elkady, Hazem ; Elwan, Alaa ; El-Mahdy, Hesham A. ; Doghish, Ahmed S. ; Ismail, Ahmed ; Taghour, Mohammed S. ; Elkaeed, Eslam B. ; Eissa, Ibrahim H. ; Dahab, Mohammed A. ; Mahdy, Hazem A. ; Khalifa, Mohamed M.
Publisher:England: Taylor & Francis
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.403-416
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ArticlesPeer ReviewedFull Text
Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA
Author / Creator:Teuber, A. ; Schulz, T. ; Fletcher, B. S. ; Gontla, R. ; Mühlenberg, T. ; Zischinsky, M.-L. ; Niggenaber, J. ; Weisner, J. ; Kleinbölting, S. B. ; Lategahn, J. ; Sievers, S. ; Müller, M. P. ; Bauer, S. ; Rauh, D.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2024-01, Vol.15 (1), p.63-11, Article 63
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ArticlesPeer ReviewedFull Text
Design, synthesis, biological evaluation, and molecular modeling studies of pyrazole-benzofuran hybrids as new α-glucosidase inhibitor
Author / Creator:Azimi, Fateme ; Azizian, Homa ; Najafi, Mohammad ; Khodarahmi, Ghadamali ; Saghaei, Lotfollah ; Hassanzadeh, Motahareh ; Ghasemi, Jahan B. ; Faramarzi, Mohammad Ali ; Larijani, Bagher ; Hassanzadeh, Farshid ; Mahdavi, Mohammad
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2021-10, Vol.11 (1), p.20776-16, Article 20776
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Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects
Author / Creator:Elkaeed, Eslam B. ; Yousef, Reda G. ; Elkady, Hazem ; Gobaara, Ibraheem M. M. ; Alsfouk, Bshra A. ; Husein, Dalal Z. ; Ibrahim, Ibrahim M. ; Metwaly, Ahmed M. ; Eissa, Ibrahim H.
Publisher:Basel: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2022-07, Vol.27 (14), p.4606
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Design and synthesis of novel quinazolinone-based derivatives as EGFR inhibitors with antitumor activity
Author / Creator:Sonousi, Amr ; Hassan, Rasha A. ; Osman, Eman O. ; Abdou, Amr M. ; Emam, Soha H.
Publisher:Abingdon: Taylor & Francis
Journal title:Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.2644-2659
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Rational design, synthesis, in vitro, and in-silico studies of pyrazole‑phthalazine hybrids as new α‑glucosidase inhibitors
Author / Creator:Roshan, Mehrdad ; Mirzazadeh, Roghieh ; Tajmir-Riahi, Azadeh ; Asgari, Mohammad Sadegh
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2025-01, Vol.15 (1), p.3744-15, Article 3744
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In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies

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QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer...

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Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis

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Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1

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Synthesis, biological evaluation, and molecular docking of new series of antitumor and apoptosis inducers designed as VEGFR-2 inhibitors

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Mechanistic Analysis of Chemically Diverse Bromodomain-4 Inhibitors Using Balanced QSAR Analysis and Supported by X-ray Resolved Crystal Structures

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New Pharmaceuticals Study Findings Have Been Reported by Researchers at Jouf University (Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balan...

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A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP

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Investigators from Pedagogical University of Krakow Release New Data on Cancer (Pharmacophoric Features for a Very Potent 5-spirofluorenehydantoin Inhibitor of Cancer Efflux Pump Abcb1, Based On X-ray...

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Mechanistic and Predictive QSAR Analysis of Diverse Molecules to Capture Salient and Hidden Pharmacophores for Anti-Thrombotic Activity

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In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors

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Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B

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QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA

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DOGS: Reaction-Driven de novo Design of Bioactive Compounds

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New benzoxazole derivatives as potential VEGFR-2 inhibitors and apoptosis inducers: design, synthesis, anti-proliferative evaluation, flowcytometric analysis, and in silico studies

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Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA

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Design, synthesis, biological evaluation, and molecular modeling studies of pyrazole-benzofuran hybrids as new α-glucosidase inhibitor

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Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects

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Design and synthesis of novel quinazolinone-based derivatives as EGFR inhibitors with antitumor activity

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Rational design, synthesis, in vitro, and in-silico studies of pyrazole‑phthalazine hybrids as new α‑glucosidase inhibitors

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