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Article ; Online: Two Novel Regioisomeric Series of Bis-pyrazolines: Synthesis,

Kassab, Refaie M / Zaki, Magdi E A / Al-Hussain, Sami A / Abdelmonsef, Aboubakr H / Muhammad, Zeinab A

ACS omega

2024 Volume 9, Issue 3, Page(s) 3349–3362

Abstract: ... ...

Abstract	Aims
Language	English
Publishing date	2024-01-09
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.3c06348
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Article: Synthesis and biological evaluation of pyridylpiperazine hybrid derivatives as urease inhibitors.

Akash, Muhammad / Zaib, Sumera / Ahmad, Matloob / Sultan, Sadia / Al-Hussain, Sami A

Frontiers in chemistry

2024 Volume 12, Page(s) 1371377

Abstract: Urease, a nickel-dependent enzyme found in various life forms, catalyzes urea breakdown, concluding nitrogen metabolism by generating ammonia and carbamate. This process causes a rise in pH, supports the survival of pathogens, and can lead to infections ... ...

Abstract	Urease, a nickel-dependent enzyme found in various life forms, catalyzes urea breakdown, concluding nitrogen metabolism by generating ammonia and carbamate. This process causes a rise in pH, supports the survival of pathogens, and can lead to infections such as gastric disorders like ulcers and cancer in humans.
Language	English
Publishing date	2024-03-13
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2711776-5
ISSN	2296-2646
ISSN	2296-2646
DOI	10.3389/fchem.2024.1371377
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Article: The Synthesis, Antimicrobial Activity, and Molecular Docking of New 1, 2, 4-Triazole, 1, 2, 4-Triazepine, Quinoline, and Pyrimidine Scaffolds Condensed to Naturally Occurring Furochromones.

Abu-Hashem, Ameen Ali / Al-Hussain, Sami A

Pharmaceuticals (Basel, Switzerland)

2022 Volume 15, Issue 10

Abstract: This study aims to synthesize a new series of furochromone derivatives, evaluate their antimicrobial properties, and improve the permeability of potent compounds to inhibit different types of bacteria and fungi. Hence, Substituted furo[3,2- ...

Abstract	This study aims to synthesize a new series of furochromone derivatives, evaluate their antimicrobial properties, and improve the permeability of potent compounds to inhibit different types of bacteria and fungi. Hence, Substituted furo[3,2-
Language	English
Publishing date	2022-10-07
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2193542-7
ISSN	1424-8247
ISSN	1424-8247
DOI	10.3390/ph15101232
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Article ; Online: Design, Synthesis of New 1,2,4-Triazole/1,3,4-Thiadiazole with Spiroindoline, Imidazo[4,5-b]quinoxaline and Thieno[2,3-d]pyrimidine from Isatin Derivatives as Anticancer Agents.

Abu-Hashem, Ameen Ali / Al-Hussain, Sami A

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 3

Abstract: The current work aims to design and synthesis a new series of isatin derivatives and greatly enhances their cytotoxic activity. The derivatives 3-((bromophenyl) imino)-1-(morpholino (pyridine) methyl) indolin-2-one, 2-((oxoindoline) amino) benzoic acid, ... ...

Abstract	The current work aims to design and synthesis a new series of isatin derivatives and greatly enhances their cytotoxic activity. The derivatives 3-((bromophenyl) imino)-1-(morpholino (pyridine) methyl) indolin-2-one, 2-((oxoindoline) amino) benzoic acid, 3-(thiazolo-imino) indolinone, ethyl-2-((oxoindolin-3-ylidene)amino)-benzothiophene-3-carboxylate, 1-(oxoindoline)-benzo[4,5] thieno [2,3-d]pyrimidin-4(1H)-one, ethyl-2-(2-oxoindoline) hydrazine-1-carboxylate, N-(mercapto-oxo-pyrimidine)-2-(oxoindoline) hydrazine-1-carboxamide, N-(oxo-thiazolo[3,2-a] pyrimidine)-2-(oxoindolin-ylidene) hydrazine-carboxamide, 3-((amino-phenyl) amino)-3-hydroxy- indolinone, 3-((amino-phenyl) imino)-indolinone, 2-(2-((oxoindoline) amino) phenyl) isoindolinone, 2-(oxoindoline) hydrazine-carbothioamide, 5'-thioxospiro[indoline-3,3'-[1,2,4]triazolidin]-one, 5'-amino-spiro[indoline-3,2'-[1,3,4]thiadiazol]-2-one and 3-((2-thioxo-imidazo[4,5-b]quinoxaline) imino) indolinone were synthesized from the starting material 1-(morpholino (pyridine) methyl) indoline-2,3-dione and evaluated for their in vitro cytotoxic activity against carcinogenic cells. The new chemical structures were evidenced using spectroscopy (IR, NMR and MS) and elemental analysis. The results show that compounds imidazo[4,5-b]quinoxaline-indolinone, thiazolopyrimidine-oxoindoline, pyrimidine-oxoindoline-hydrazine-carboxamide, spiro[indoline-3,2'-[1,3,4] thiadiazol]-one and spiro[indoline-3,3'-[1,2,4]triazolidin]-one have excellent anti-proliferative activities against different human cancer cell lines such as gastric carcinoma cells (MGC-803), breast adenocarcinoma cells (MCF-7), nasopharyngeal carcinoma cells (CNE2) and oral carcinoma cells (KB).
MeSH term(s)	Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Cell Proliferation/drug effects ; Female ; Humans ; MCF-7 Cells ; Neoplasms/drug therapy ; Neoplasms/metabolism ; Pyrimidines/chemical synthesis ; Pyrimidines/chemistry ; Pyrimidines/pharmacology
Chemical Substances	Antineoplastic Agents ; Pyrimidines
Language	English
Publishing date	2022-01-27
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules27030835
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Article ; Online: Theranostics: a multifaceted approach utilizing nano-biomaterials.

Yasir, Mohammad / Mishra, Ratnakar / Tripathi, Alok Shiomurti / Maurya, Rahul K / Shahi, Ashutosh / Zaki, Magdi E A / Al Hussain, Sami A / Masand, Vijay H

Discover nano

2024 Volume 19, Issue 1, Page(s) 35

Abstract: Biomaterials play a vital role in targeting therapeutics. Over the years, several biomaterials have gained wide attention in the treatment and diagnosis of diseases. Scientists are trying to make more personalized treatments for different diseases, as ... ...

Abstract	Biomaterials play a vital role in targeting therapeutics. Over the years, several biomaterials have gained wide attention in the treatment and diagnosis of diseases. Scientists are trying to make more personalized treatments for different diseases, as well as discovering novel single agents that can be used for prognosis, medication administration, and keeping track of how a treatment works. Theranostics based on nano-biomaterials have higher sensitivity and specificity for disease management than conventional techniques. This review provides a concise overview of various biomaterials, including carbon-based materials like fullerenes, graphene, carbon nanotubes (CNTs), and carbon nanofibers, and their involvement in theranostics of different diseases. In addition, the involvement of imaging techniques for theranostics applications was overviewed. Theranostics is an emerging strategy that has great potential for enhancing the accuracy and efficacy of medicinal interventions. Despite the presence of obstacles such as disease heterogeneity, toxicity, reproducibility, uniformity, upscaling production, and regulatory hurdles, the field of medical research and development has great promise due to its ability to provide patients with personalised care, facilitate early identification, and enable focused treatment.
Language	English
Publishing date	2024-02-26
Publishing country	Switzerland
Document type	Journal Article ; Review
ISSN	2731-9229
ISSN (online)	2731-9229
DOI	10.1186/s11671-024-03979-w
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Article ; Online: Leveraging nitrogen occurrence in approved drugs to identify structural patterns.

Masand, Vijay H / Al-Hussain, Sami / Alzahrani, Abdullah Y / El-Sayed, Nahed N E / Yeo, Chien Ing / Tan, Yee Seng / Zaki, Magdi E A

Expert opinion on drug discovery

2024 Volume 19, Issue 1, Page(s) 111–124

Abstract: Background: The process of drug development and discovery is costly and slow. Although an understanding of molecular design principles and biochemical processes has progressed, it is essential to minimize synthesis-testing cycles. An effective approach ... ...

Abstract	Background: The process of drug development and discovery is costly and slow. Although an understanding of molecular design principles and biochemical processes has progressed, it is essential to minimize synthesis-testing cycles. An effective approach is to analyze key heteroatoms, including oxygen and nitrogen. Herein, we present an analysis focusing on the utilization of nitrogen atoms in approved drugs. Research design and methods: The present work examines the frequency, distribution, prevalence, and diversity of nitrogen atoms in a dataset comprising 2,049 small molecules approved by different regulatory agencies (FDA and others). Various types of nitrogen atoms, such as sp Results: The results unveil both previously reported and newly discovered patterns of nitrogen atom distribution around the center of mass in the majority of drug molecules. Conclusions: This study has highlighted intriguing trends in the role of nitrogen atoms in drug design and development. The majority of drugs contain 1-3 nitrogen atoms within 5Å from the center of mass (COM) of a molecule, with a higher preference for the ring and planar nitrogen atoms. The results offer invaluable guidance for the multiparameter optimization process, thus significantly contributing toward the conversion of lead compounds into potential drug candidates.
MeSH term(s)	Humans ; Nitrogen/chemistry ; Drug Design
Chemical Substances	Nitrogen (N762921K75)
Language	English
Publishing date	2024-01-08
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2259618-5
ISSN	1746-045X ; 1746-0441
ISSN (online)	1746-045X
ISSN	1746-0441
DOI	10.1080/17460441.2023.2266990
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Article ; Online: Estrogen Receptor Alpha Binders for Hormone-Dependent Forms of Breast Cancer: e-QSAR and Molecular Docking Supported by X-ray Resolved Structures.

Masand, Vijay H / Al-Hussain, Sami A / Alzahrani, Abdullah Y / Al-Mutairi, Aamal A / Hussien, Rania A / Samad, Abdul / Zaki, Magdi E A

ACS omega

2024 Volume 9, Issue 14, Page(s) 16759–16774

Abstract: Cancer, a life-disturbing and lethal disease with a high global impact, causes significant economic, social, and health challenges. Breast cancer refers to the abnormal growth of cells originating from breast tissues. Hormone-dependent forms of breast ... ...

Abstract	Cancer, a life-disturbing and lethal disease with a high global impact, causes significant economic, social, and health challenges. Breast cancer refers to the abnormal growth of cells originating from breast tissues. Hormone-dependent forms of breast cancer, such as those influenced by estrogen, prompt the exploration of estrogen receptors as targets for potential therapeutic interventions. In this study, we conducted e-QSAR molecular docking and molecular dynamics analyses on a diverse set of inhibitors targeting estrogen receptor alpha (ER-α). The e-QSAR model is based on a genetic algorithm combined with multilinear regression analysis. The newly developed model possesses a balance between predictive accuracy and mechanistic insights adhering to the OECD guidelines. The e-QSAR model pointed out that sp
Language	English
Publishing date	2024-03-29
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.4c00906
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Article ; Online: Design, Synthesis and Anticancer Activity of New Polycyclic: Imidazole, Thiazine, Oxathiine, Pyrrolo-Quinoxaline and Thienotriazolopyrimidine Derivatives.

Abu-Hashem, Ameen Ali / Al-Hussain, Sami A / Zaki, Magdi E A

Molecules (Basel, Switzerland)

2021 Volume 26, Issue 7

Abstract: In this article, we showed the synthesis of new polycyclic aromatic compounds, such as thienotriazolopyrimidinones, ...

Abstract	In this article, we showed the synthesis of new polycyclic aromatic compounds, such as thienotriazolopyrimidinones,
MeSH term(s)	Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Cell Line, Tumor ; Drug Design ; Drug Evaluation, Preclinical ; Humans ; Imidazoles/chemical synthesis ; Imidazoles/chemistry ; Imidazoles/pharmacology ; Pyrimidines/chemical synthesis ; Pyrimidines/chemistry ; Pyrimidines/pharmacology ; Pyrroles/chemical synthesis ; Pyrroles/chemistry ; Pyrroles/pharmacology ; Quinoxalines/chemical synthesis ; Quinoxalines/chemistry ; Quinoxalines/pharmacology ; Structure-Activity Relationship ; Thiazines/chemical synthesis ; Thiazines/chemistry ; Thiazines/pharmacology
Chemical Substances	Antineoplastic Agents ; Imidazoles ; Pyrimidines ; Pyrroles ; Quinoxalines ; Thiazines ; thienopyrimidine ; imidazole (7GBN705NH1)
Language	English
Publishing date	2021-04-02
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules26072031
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Article ; Online: Design, Synthesis and Pharmacological Evaluation of 2-(3-BenzoyI-4-Hydroxy-1,1-Dioxido-2H-Benzo[e][1,2]thiazin-2-yI)-N-(2-Bromophenyl) Acetamide as Antidiabetic Agent.

Rashid, Fatima / Ahmad, Matloob / Ashfaq, Usman Ali / Al-Mutairi, Aamal A / Al-Hussain, Sami A

Drug design, development and therapy

2022 Volume 16, Page(s) 4043–4060

Abstract: Purpose: The present study is based on screening new and potent synthetic heterocyclic compounds as anti-diabetic drugs using various computational tools, lab experiments, and animal models.: Methods: A potent synthetic compound 2-(3-benzoyl-4- ... ...

Abstract	Purpose: The present study is based on screening new and potent synthetic heterocyclic compounds as anti-diabetic drugs using various computational tools, lab experiments, and animal models. Methods: A potent synthetic compound 2-(3-benzoyl-4-hydroxy-1,1-dioxido-2 Results: Results showed that FA2 had binding energy of -7.02 Kcal/mol and -6.6 kcal/mol against α-glucosidase (PDB ID: 2ZE0) and α-amylase (PDB ID: 1B2Y), respectively. Moreover, in vitro enzyme inhibition assays and enzyme kinetics against α-glucosidase and α-amylase were performed, and FA2 showed IC50 at 5.17 ± 0.28 µM and 18.82 ± 0.89 µM concentrations against α-glucosidase and α-amylase, respectively. Kinetics studies showed that the FA2 compound impeded α-glucosidase and α-amylase as a non-competitive mode of inhibition with Ki' values -0.320 ± 0.001 and 0.141 ± 0.01, respectively. FA2 was further analyzed on alloxan-induced mice for 21 days. Biochemical tests (fasting glucose sugar, cholesterol, triglyceride, HbAc1, creatinine, and insulin levels) and histological examination of liver and kidney showed that the FA2 compound showed better results than acarbose. Histology of pancreas found to show the maintenance of normal pancreatic acini and Langerhans islets in FA2 treated mice compared to acarbose and nontreated diabetic controls. Conclusion: Investigating anti-diabetic potential of FA2 compound showed that the selected benzothiazine derivative has tremendous importance in reducing dose concentration and side effects.
MeSH term(s)	Animals ; Mice ; Acarbose ; alpha-Glucosidases ; Creatinine ; Molecular Docking Simulation ; Hypoglycemic Agents/pharmacology ; alpha-Amylases ; Acetamides ; Glucose ; Triglycerides ; Insulins
Chemical Substances	Acarbose (T58MSI464G) ; alpha-Glucosidases (EC 3.2.1.20) ; Creatinine (AYI8EX34EU) ; Hypoglycemic Agents ; alpha-Amylases (EC 3.2.1.1) ; acetamide (8XOE1JSO29) ; Acetamides ; Glucose (IY9XDZ35W2) ; Triglycerides ; Insulins
Language	English
Publishing date	2022-11-22
Publishing country	New Zealand
Document type	Journal Article
ZDB-ID	2451346-5
ISSN	1177-8881 ; 1177-8881
ISSN (online)	1177-8881
ISSN	1177-8881
DOI	10.2147/DDDT.S379205
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Article ; Online: An Integrative Approach to Study the Inhibition of

Khataniar, Ankita / Das, Abhichandan / Baruah, Manash J / Bania, Kusum K / Rajkhowa, Sanchaita / Al-Hussain, Sami A / Zaki, Magdi E A

Drug design, development and therapy

2023 Volume 17, Page(s) 3325–3347

Abstract: Background: The present study investigates the potential bioactivity of twelve experimentally designed C-2 quaternary indolinones against : Methods: The synthesized indolinones (moL1-moL12) are evaluated to identify any superior activity, ... ...

Abstract	Background: The present study investigates the potential bioactivity of twelve experimentally designed C-2 quaternary indolinones against Methods: The synthesized indolinones (moL1-moL12) are evaluated to identify any superior activity, particularly focusing on moL12, which possesses aza functionality. The antimicrobial activities of all twelve compounds are tested in triplicates against six different Gram-positive and Gram-negative organisms, including Results: Among the synthesized indolinones, moL12 exhibits superior activity compared to the other compounds with similar skeleton but different functional moieties. All six strains tested, including Conclusion: Utilizing the PPI approach, we have identified a promising target, FabD, in Gram-negative bacteria. Our analysis has shown that moL12 exhibits significant potential in binding with FabD, thereby, might inhibit cell wall formation, and display superior antimicrobial activity compared to other compounds. Consequently, moL12 may be a potential therapeutic agent that could be used to combat urinary tract infections caused by
MeSH term(s)	Humans ; Providencia ; Oxindoles/pharmacology ; Urinary Tract Infections/drug therapy ; Urinary Tract Infections/microbiology ; Anti-Infective Agents/pharmacology
Chemical Substances	Oxindoles ; Anti-Infective Agents
Language	English
Publishing date	2023-11-14
Publishing country	New Zealand
Document type	Journal Article
ZDB-ID	2451346-5
ISSN	1177-8881 ; 1177-8881
ISSN (online)	1177-8881
ISSN	1177-8881
DOI	10.2147/DDDT.S427193
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