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Article ; Online: In silico

Alshehri, Saad Ali / Wahab, Shadma / Almoyad, Mohammad Ali Abdullah

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–12

Abstract: Protein Kinase C alpha (PKCα) is a critical signaling molecule that plays a crucial role in various physiological processes, including cell growth, differentiation, and survival. Over the years, there has been a growing interest in targeting PKCα as a ... ...

Abstract	Protein Kinase C alpha (PKCα) is a critical signaling molecule that plays a crucial role in various physiological processes, including cell growth, differentiation, and survival. Over the years, there has been a growing interest in targeting PKCα as a promising drug target for the treatment of various diseases, including cancer. Targeting PKCα can, therefore, serve as a potential strategy to prevent cancer progression and enhance the efficacy of conventional anticancer therapies. We conducted a systematic search for promising compounds for their anticancer potential that target PKCα using natural compounds from the IMPPAT database. The initial compounds were screened through various tests, including analysis of their physical and chemical properties, PAINS filter, ADMET analysis, PASS analysis, and specific interaction analysis. We selected those that showed high binding affinity and specificity to PKCα from the screened compounds, and we further analyzed them using molecular dynamics simulations (MDS) and principal component analysis (PCA). Various systematic parameters from the MDS analyses suggested that the protein-ligand complexes were stabilized throughout the simulation trajectories of 100 nanoseconds (ns). Our findings indicated that compounds Nicandrenone and Withaphysalin D bind to PKCα with high stability and affinity, making them potential candidates for further research in cancer therapeutics innovation in clinical contexts.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2023-08-29
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2252086
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Article: Optimization of chromatographic conditions via Box‒Behnken design in RP-HPLC-PDA method development for the estimation of folic acid and methotrexate in bulk and tablets.

Alshehri, Saad Ali / Wahab, Shadma / Khalid, Mohammad / Almoyad, Mohammad Ali Abdullah

Heliyon

2023 Volume 9, Issue 10, Page(s) e20282

Abstract: Simultaneous estimation of folic acid and methotrexate in bulk and tablet dosage form by RP-HPLC-PDA was conducted via Box‒Behnken design application. Three-factor numerical values were finalized from the graphical and numerical optimization with built- ... ...

Abstract	Simultaneous estimation of folic acid and methotrexate in bulk and tablet dosage form by RP-HPLC-PDA was conducted via Box‒Behnken design application. Three-factor numerical values were finalized from the graphical and numerical optimization with built-in ANOVA in BBD. Sharp and symmetric peaks were observed at 4.138 and 6.929 min for folic acid and methotrexate, respectively. The mobile phase composition was methanol and 0.1% formic acid in water with a ratio of 31:69 and a flow rate of 1.1 ml/min. Both drugs were detected at a wavelength of 291 nm. The developed method was validated according to ICH guidelines. The results of the validation parameters were within acceptable limits. Stress stability studies have been performed under acidic, alkali, oxidation, neutral and photolytic conditions. Three different brand-marketed tablets were assessed with the developed method (MGXT, FOLTNAX and TRUXOFOL). In the tablet formulations, chromatogram percentages of folic acid and methotrexate were calculated at 99.13% and 99.50 in MGXT, 99.17% and 99.47 in FOLTNAX, and 99.91 and 100.05 in TRUXOFOL.
Language	English
Publishing date	2023-09-21
Publishing country	England
Document type	Journal Article
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2023.e20282
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Article ; Online: Enhancing plant-derived smart nano inhibitor in targeting mammalian target of rapamycin (mTOR) in breast cancer using Curcuma longa-derived compound curcumin.

Alamri, Ali H / Debnath, Sandip / Alqahtani, Taha / Alqahtani, Ali / Alshehri, Saad Ali / Ghosh, Arabinda

Environmental science and pollution research international

2023

Abstract: Breast cancer is a diverse female malignancy; its classification is based on clinical evidence and pathological elucidation. Large public drug screening data databases combined with transcriptome measures have helped develop predictive computational ... ...

Abstract	Breast cancer is a diverse female malignancy; its classification is based on clinical evidence and pathological elucidation. Large public drug screening data databases combined with transcriptome measures have helped develop predictive computational models. Breast cancer is frequent among women worldwide. Several genes increase breast cancer risk. The Mammalian Target of Rapamycin (popularly known as mTOR) is a risk factor mutated in numerous breast carcinoma types. This has caught the scientific community's focus, which is attempting to generate creative, potent, and bio-available ligands for future anti-cancer treatments to establish a practical therapeutic approach. mTOR is a protein kinase involved in cell proliferation, survival, metabolism, and immune response. Activating mTOR promotes cancer growth and spread. To generate a bioavailable and effective mTOR inhibitor, we used computer-aided drug design to study chromones and flavonoids, two naturally occurring chemicals with many biological activities. We used Curcuma longaderived tiny nano-molecules, which can be coated using liposomes to target mTOR to prevent breast cancer growth. The significant interactions of Curcumin were anticipated using molecular docking. It had the highest binding affinity at -12.26 kcal/mol. 100 nanoseconds of molecular dynamic modelling confirmed Curcumin and mTOR receptor interaction. Liposomes are a form of medicine carrier. To improve healthcare, more liposome-like nanostructures are being made. Nanostructures' interactions with living creatures are being studied. Half-life, tissue accumulation, and toxicity have been studied. Future medication distribution may use nanocarriers having a liposome-like form, enabling targeted nano-delivery. Curcumin's interaction with the active site increased the complex's structural stability during its expansion. Our results may help future investigations of Curcumin's efficacy as a possible lead treatment targeting mTOR receptors in breast cancer. Using Curcumin as a potential anti-cancer drug with lipid-coated nano-particles allows for tailored administration.
Language	English
Publishing date	2023-01-31
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1178791-0
ISSN	1614-7499 ; 0944-1344
ISSN (online)	1614-7499
ISSN	0944-1344
DOI	10.1007/s11356-023-25375-0
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Article ; Online: Insight into the Biological Roles and Mechanisms of Phytochemicals in Different Types of Cancer: Targeting Cancer Therapeutics.

Majrashi, Taghreed A / Alshehri, Saad Ali / Alsayari, Abdulrhman / Muhsinah, Abdullatif Bin / Alrouji, Mohammad / Alshahrani, Asma M / Shamsi, Anas / Atiya, Akhtar

Nutrients

2023 Volume 15, Issue 7

Abstract: Cancer is a hard-to-treat disease with a high reoccurrence rate that affects health and lives globally. The condition has a high occurrence rate and is the second leading cause of mortality after cardiovascular disorders. Increased research and more ... ...

Abstract	Cancer is a hard-to-treat disease with a high reoccurrence rate that affects health and lives globally. The condition has a high occurrence rate and is the second leading cause of mortality after cardiovascular disorders. Increased research and more profound knowledge of the mechanisms contributing to the disease's onset and progression have led to drug discovery and development. Various drugs are on the market against cancer; however, the drugs face challenges of chemoresistance. The other major problem is the side effects of these drugs. Therefore, using complementary and additional medicines from natural sources is the best strategy to overcome these issues. The naturally occurring phytochemicals are a vast source of novel drugs against various ailments. The modes of action by which phytochemicals show their anti-cancer effects can be the induction of apoptosis, the onset of cell cycle arrest, kinase inhibition, and the blocking of carcinogens. This review aims to describe different phytochemicals, their classification, the role of phytochemicals as anti-cancer agents, the mode of action of phytochemicals, and their role in various types of cancer.
MeSH term(s)	Phytochemicals/pharmacology ; Phytochemicals/therapeutic use ; Humans ; Neoplasms/therapy ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/therapeutic use
Chemical Substances	Phytochemicals ; Antineoplastic Agents
Language	English
Publishing date	2023-03-31
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2518386-2
ISSN	2072-6643 ; 2072-6643
ISSN (online)	2072-6643
ISSN	2072-6643
DOI	10.3390/nu15071704
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Article ; Online: Chemical Profile, Antibacterial, Antibiofilm, and Antiviral Activities of

Abo-Elghiet, Fatma / Rushdi, Areej / Ibrahim, Mona H / Mahmoud, Sara H / Rabeh, Mohamed A / Alshehri, Saad Ali / El Menofy, Nagwan Galal

Molecules (Basel, Switzerland)

2023 Volume 28, Issue 10

Abstract: Infectious diseases caused by viruses and bacteria are a major public health concern worldwide, with the emergence of antibiotic resistance, biofilm-forming bacteria, viral epidemics, and the lack of effective antibacterial and antiviral agents ... ...

Abstract	Infectious diseases caused by viruses and bacteria are a major public health concern worldwide, with the emergence of antibiotic resistance, biofilm-forming bacteria, viral epidemics, and the lack of effective antibacterial and antiviral agents exacerbating the problem. In an effort to search for new antimicrobial agents, this study aimed to screen antibacterial and antiviral activity of the total methanol extract and its various fractions of
MeSH term(s)	Anti-Bacterial Agents/pharmacology ; Anti-Bacterial Agents/chemistry ; Antiviral Agents/pharmacology ; Pulicaria/chemistry ; DNA Gyrase/pharmacology ; Gram-Negative Bacteria ; Gram-Positive Bacteria ; Microbial Sensitivity Tests ; Bacteria ; Asteraceae ; Viruses ; Biofilms ; Plant Extracts/pharmacology ; Plant Extracts/chemistry
Chemical Substances	Anti-Bacterial Agents ; Antiviral Agents ; DNA Gyrase (EC 5.99.1.3) ; Plant Extracts
Language	English
Publishing date	2023-05-19
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/molecules28104184
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Article: Exploring the mTOR Signalling Pathway and Its Inhibitory Scope in Cancer.

Mir, Suhail Ahmad / Dar, Ashraf / Alshehri, Saad Ali / Wahab, Shadma / Hamid, Laraibah / Almoyad, Mohammad Ali Abdullah / Ali, Tabasum / Bader, Ghulam Nabi

Pharmaceuticals (Basel, Switzerland)

2023 Volume 16, Issue 7

Abstract: Mechanistic target of rapamycin (mTOR) is a protein kinase that regulates cellular growth, development, survival, and metabolism through integration of diverse extracellular and intracellular stimuli. Additionally, mTOR is involved in interplay of ... ...

Abstract	Mechanistic target of rapamycin (mTOR) is a protein kinase that regulates cellular growth, development, survival, and metabolism through integration of diverse extracellular and intracellular stimuli. Additionally, mTOR is involved in interplay of signalling pathways that regulate apoptosis and autophagy. In cells, mTOR is assembled into two complexes, mTORC1 and mTORC2. While mTORC1 is regulated by energy consumption, protein intake, mechanical stimuli, and growth factors, mTORC2 is regulated by insulin-like growth factor-1 receptor (IGF-1R), and epidermal growth factor receptor (EGFR). mTOR signalling pathways are considered the hallmark in cancer due to their dysregulation in approximately 70% of cancers. Through downstream regulators, ribosomal protein S6 kinase β-1 (S6K1) and eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1), mTORC1 influences various anabolic and catabolic processes in the cell. In recent years, several mTOR inhibitors have been developed with the aim of treating different cancers. In this review, we will explore the current developments in the mTOR signalling pathway and its importance for being targeted by various inhibitors in anti-cancer therapeutics.
Language	English
Publishing date	2023-07-14
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2193542-7
ISSN	1424-8247
ISSN	1424-8247
DOI	10.3390/ph16071004
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Article ; Online: Hyaluronic acid engineered gallic acid embedded chitosan nanoparticle as an effective delivery system for treatment of psoriasis.

Sheikh, Afsana / Hazari, Sahim Aziz / Molugulu, Nagashekhara / Alshehri, Saad Ali / Wahab, Shadma / Sahebkar, Amirhossein / Kesharwani, Prashant

Environmental research

2023 Volume 238, Issue Pt 1, Page(s) 117086

Abstract: Psoriasis is a deleterious auto-immune disorder which seriously harms the patients physical and mental health. CD44 are found to be over-expressed on psoriatic lesions which are highly responsible for epidermal hyperproliferation and inflammation. Gallic ...

Abstract	Psoriasis is a deleterious auto-immune disorder which seriously harms the patients physical and mental health. CD44 are found to be over-expressed on psoriatic lesions which are highly responsible for epidermal hyperproliferation and inflammation. Gallic acid (GA), a phenolic acid natural compound has potential inhibitory impact on pro-inflammatory transcription factors. However, the penetration across skin and availability is low when applied topically, making the treatment extremely challenging. Considering such factors, we developed GA loaded chitosan nanoparticles and modified with hyaluronic acid (HA) (HA@CS-GA NP) to assess the therapeutic potential against psoriasis. The formulations were characterized by DSC, zetasizer and TEM for assuring the development of nanosystems. GA loaded CS NP had a particle size of 207.2 ± 0.08 nm while after coating with HA, the size increased to 220.1 ± 0.18 nm. The entrapment efficiency was 93.24 ± 0.132% and drug loading of 73.17 ± 0.23%. The in vitro cell viability assessment study confirmed enhanced anti-proliferative effect of HA@CS-GA NP over plain GA which is due to high sensitivity towards HaCaT cell. The in vivo results on imiquimod induced psoriasis model indicated that CD44 receptor mediated targeted approach of HA@CS-GA NP gel had great potential in restricting the keratinocyte hyperproliferation and circumventing psoriasis. For the therapy of further skin-related conditions, HA modified nanoparticles should be investigated extensively employing genes, antibodies, chemotherapeutics, or natural substances.
MeSH term(s)	Humans ; Hyaluronic Acid/therapeutic use ; Chitosan ; Gallic Acid ; Psoriasis/drug therapy ; Nanoparticles
Chemical Substances	Hyaluronic Acid (9004-61-9) ; Chitosan (9012-76-4) ; Gallic Acid (632XD903SP)
Language	English
Publishing date	2023-09-06
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	205699-9
ISSN	1096-0953 ; 0013-9351
ISSN (online)	1096-0953
ISSN	0013-9351
DOI	10.1016/j.envres.2023.117086
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Article ; Online: The cubosome-based nanoplatforms in cancer therapy: Seeking new paradigms for cancer theranostics.

Gowda, B H Jaswanth / Ahmed, Mohammed Gulzar / Alshehri, Saad Ali / Wahab, Shadma / Vora, Lalitkumar K / Singh Thakur, Raghu Raj / Kesharwani, Prashant

Environmental research

2023 Volume 237, Issue Pt 1, Page(s) 116894

Abstract: Lyotropic liquid crystals are self-assembled, non-lamellar, and mesophase nanostructured materials that have garnered significant attention as drug carriers. Cubosomes, a subtype of lyotropic liquid crystalline nanoparticles, possess three-dimensional ... ...

Abstract	Lyotropic liquid crystals are self-assembled, non-lamellar, and mesophase nanostructured materials that have garnered significant attention as drug carriers. Cubosomes, a subtype of lyotropic liquid crystalline nanoparticles, possess three-dimensional structures that display bicontinuous cubic liquid-crystalline patterns. These patterns are formed through the self-organization of unsaturated monoglycerides (amphphilic lipids such as glyceryl monooleate or phytantriol), followed by stabilization using steric polymers (poloxamers). Owing to their bicontinuous structure and steric polymer-based stabilization, cubosomes have been demonstrated to possess greater entrapment efficiency for hydrophobic drugs compared to liposomes, while also exhibiting high stability. In the past decade, there has been significant interest in cubosomes due to their ability to deliver therapeutic and contrast agents for cancer treatment and imaging with minimal side effects, establishing them as a safe and effective approach. Concerning these advantages, the present review elaborates on the general aspects, composition, and preparation techniques of cubosomes, followed by explanations of their mechanisms of drug loading and release patterns. Furthermore, the review provides meticulous discussions on the use of cubosomes in the treatment and imaging of various types of cancer, culminating in the enumeration of patents related to cubosome-based drug delivery systems.
Language	English
Publishing date	2023-08-14
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	205699-9
ISSN	1096-0953 ; 0013-9351
ISSN (online)	1096-0953
ISSN	0013-9351
DOI	10.1016/j.envres.2023.116894
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Article: Phytochemical Elucidation and Effect of

Abdelgawad, Fatma Alzahra M / El-Hawary, Seham S / El-Kader, Essam M Abd / Alshehri, Saad Ali / Rabeh, Mohamed Abdelaaty / El-Mosallamy, Aliaa E M K / Salama, Abeer / El Gedaily, Rania A

Plants (Basel, Switzerland)

2024 Volume 13, Issue 3

Abstract: ... Maesa ... ...

Abstract	Maesa indica
Language	English
Publishing date	2024-01-23
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2704341-1
ISSN	2223-7747
ISSN	2223-7747
DOI	10.3390/plants13030338
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Article: Exploring progress in iron supplement formulation approaches for treating iron deficiency anemia through bibliometric and thematic analysis.

Kaur, Tarnjot / Upadhyay, Jyoti / Nandave, Mukesh / Alsayari, Abdulrhman / Alshehri, Saad Ali / Pukale, Sudeep / Wahab, Shadma / Ahmad, Wasim / Rashid, Summya / Ansari, Mohd Nazam

Heliyon

2024 Volume 10, Issue 7, Page(s) e29058

Abstract: Anemia is a severe health issue that affects around one-third of the global population. Therefore, the present study aims to conduct a bibliometric analysis to investigate the research trends regarding advancements on iron formulations in treating iron ... ...

Abstract	Anemia is a severe health issue that affects around one-third of the global population. Therefore, the present study aims to conduct a bibliometric analysis to investigate the research trends regarding advancements on iron formulations in treating iron deficiency anemia via oral or parenteral route. This study adopts thematic and bibliometric methods on existing research on novel iron formulations. It also provides perspective into the existing understanding on treatment strategies for iron deficiency anemia. This study is conducted on 543 papers on various ferrous and ferric formulations used in the treatment of iron deficiency anemia. The study period is from 1977 to 2022, and the papers are identified from the Scopus database. The bibliometric analysis was carried out using the R tool's Bibliometrix package. The study discusses performance analysis, including annual publications, geographic analysis, relevant affiliations, journal analysis, and citation analysis. In addition, the conceptual structure, including the co-occurrence network, thematic map, thematic evolution, intellectual structure highlighting co-citation analysis, and social structure depicting the collaboration network and collaboration world map, are presented. The results showed increased research on formulation strategies for the treatment of iron deficiency anemia from 2010 onwards. The top 5 contributing countries are the USA, Italy, India, Germany, and the UK, and peer-reviewed journals from the area of nutrition. The most trending areas of study are iron deficiency anemia in pregnancy, chronic kidney diseases, inflammatory bowel diseases, and various intravenous formulations used in its treatment. The authors from Europe collaborate the most with authors from other countries. The study concludes that a safer and more effective iron formulation is needed to reduce the prevalence of anemia. The findings of the study are helpful in advancing research on innovative formulations for treating iron deficiency anemia. The insights from the study are helpful to policymakers in designing specific health policies and investing more in research and development of novel formulations for the treatment of iron deficiency anemia.
Language	English
Publishing date	2024-04-04
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2024.e29058
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