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Article: Potential Pharmacological Applications of

Wahab, Shadma / Alsayari, Abdulrhman

2023 Volume 12, Issue 22

Abstract: The leading cause of death worldwide has been identified as chronic illnesses, according to the World Health Organization (WHO). Chronic inflammatory conditions such as asthma, cancer, diabetes, heart disease, and obesity account for three out of every ... ...

Abstract	The leading cause of death worldwide has been identified as chronic illnesses, according to the World Health Organization (WHO). Chronic inflammatory conditions such as asthma, cancer, diabetes, heart disease, and obesity account for three out of every five deaths. Although many people benefit from using nonsteroidal anti-inflammatory medicines (NSAIDs) for pain and inflammation relief, there are significant adverse effects to using these medications. Medicinal plants possess anti-inflammatory properties with minimal or no side effects.
Language	English
Publishing date	2023-11-11
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2704341-1
ISSN	2223-7747
ISSN	2223-7747
DOI	10.3390/plants12223829
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Identification of ZINC08101049 as a potential IL1β inhibitor through molecular docking and MD simulations for cancer therapeutics.

Alshahrani, Mohammad Y / Suliman, Muath / Almoyad, Mohammad Ali Abdullah / Wahab, Shadma

Journal of biomolecular structure & dynamics

2024 , Page(s) 1–12

Abstract: Cancer is a significant global health concern that has a major impact on morbidity and mortality worldwide. Research has demonstrated the involvement of Interleukin-1 beta (IL1β) in various aspects of cancer development and progression, including ... ...

Abstract	Cancer is a significant global health concern that has a major impact on morbidity and mortality worldwide. Research has demonstrated the involvement of Interleukin-1 beta (IL1β) in various aspects of cancer development and progression, including angiogenesis, tumor growth and metastasis. Consequently, targeting IL1β activity represents a promising approach for cancer therapeutics. In this study, we utilized molecular docking and MD simulations to discover potent IL1β inhibitors for the treatment of cancer. Five thousand compounds from ZINC15 database were screened against IL1β target, and the top ten small molecules were selected based on their binding energy. The small molecule named 'ZINC08101049' was prioritized based on binding energy (-9.1 kcal/Mol) and residual interaction specifically forming seven hydrogen bonds with amino acid residues namely GLN81, GLY136, LEU134, LYS138, SER84, THR137 and TYR24 of IL1β. Next, IL1β alone and in complex with ZINC08101049 was subjected to MD simulations to determine their behavior at atomic level. The results of molecular docking and MD simulation revealed ZINC08101049 as a potential inhibitor of IL1β, reflecting that ZINC08101049 can emerge as a promising small molecule paving for cancer therapeutics.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2024-01-19
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2024.2304669
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Zs.A 2093: Show issues

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Article ; Online: Hematopoietic cell kinase as a nexus for drug repurposing: implications for cancer and HIV therapy.

Almoyad, Mohammad Ali Abdullah / Alsayari, Abdulrhman / Wahab, Shadma / Chandra, Subhash

Journal of biomolecular structure & dynamics

2024 , Page(s) 1–11

Abstract: Hematopoietic cell kinase (HCK) has emerged as a potential target for therapeutic intervention in cancer and HIV infection because of its critical role in critical signaling pathways. Repurposing FDA-approved drugs offers an efficient strategy to ... ...

Abstract	Hematopoietic cell kinase (HCK) has emerged as a potential target for therapeutic intervention in cancer and HIV infection because of its critical role in critical signaling pathways. Repurposing FDA-approved drugs offers an efficient strategy to identify new treatment options. Here, we address the need for novel therapies in cancer and HIV by investigating the potential of repurposed drugs against HCK. Our goal was to identify promising drug candidates with high binding affinities and specific interactions within the HCK binding pocket. We employed an integrated computational approach combining molecular docking and extensive molecular dynamics (MD) simulations. Initially, we analyzed the binding affinities and interaction patterns of a library of FDA-approved drugs sourced from DrugBank. After careful analysis, we focused on two compounds, Nilotinib and Radotinib, which exhibit exceptional binding affinities and specificity to the HCK binding pocket, including the active site. Additionally, we assessed the pharmacological properties of Nilotinib and Radotinib, making them attractive candidates for further drug development. Extensive all-atom MD simulations spanning 200 nanoseconds (ns) elucidated the conformational dynamics and stability of the HCK-Nilotinib and HCK-Radotinib complexes. These simulations demonstrate the robustness of these complexes over extended timescales. Our findings highlighted the potential of Nilotinib and Radotinib as promising candidates against HCK that offer valuable insights into their binding mechanisms. This computational approach provides a comprehensive understanding of drug interactions with HCK and sets the stage for future experimental validation and drug development endeavors.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2024-03-26
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2024.2331092
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Article ; Online: Repurposing Drugs to Modulate Sortilin: Structure-Guided Strategies Against Atherogenesis, Coronary Artery Disease, and Neurological Disorders.

Almoyad, Mohammad Ali Abdullah / Wahab, Shadma / Mohanto, Sourav / Khan, Nida Jamil

ACS omega

2024 Volume 9, Issue 16, Page(s) 18438–18448

Abstract: Sortilin (SORT1) is a multifunctional protein intricately involved in atherogenesis, coronary artery disease (CAD), and various neurological disorders. It has materialized as a potential pharmacological target for therapeutic development due to its ... ...

Abstract	Sortilin (SORT1) is a multifunctional protein intricately involved in atherogenesis, coronary artery disease (CAD), and various neurological disorders. It has materialized as a potential pharmacological target for therapeutic development due to its diverse biological roles in pathological processes. Despite its central role under these conditions, effective therapeutic strategies targeting SORT1 remain challenging. In this study, we introduce a drug repurposing strategy guided by structural insights to identify potent SORT1 inhibitors with broad therapeutic potential. Our approach combines molecular docking, virtual screening, and molecular dynamics (MD) simulations, enabling the systematic evaluation of 3648 FDA-approved drugs for their potential to modulate SORT1. The investigation reveals a subset of repurposed drugs exhibiting highly favorable binding profiles and stable interactions within the binding site of SORT1. Notably, two hits, ergotamine and digitoxin, were carefully chosen based on their drug profiles and subjected to analyze their interactions with SORT1 and stability assessment via all-atom MD simulations spanning 300 ns (ns). The structural analyses uncover the complex binding interactions between these identified compounds and SORT1, offering essential mechanistic insights. Additionally, we explore the clinical implications of repurposing these compounds as potential therapeutic agents, emphasizing their significance in addressing atherogenesis, CAD, and neurological disorders. Overall, this study highlights the efficacy of structure-guided drug repurposing and provides a solid foundation for future research endeavors aimed at the development of effective therapies targeting SORT1 under diverse pathological conditions.
Language	English
Publishing date	2024-04-09
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.4c00470
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Article ; Online: Pharmacological and Clinical Efficacy of

Almeleebia, Tahani M / Alsayari, Abdulrhman / Wahab, Shadma

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 23

Abstract: Traditional remedies for the treatment of various ailments are gaining popularity. Traditionally, one of the most valuable therapeutic herbs has ... ...

Abstract	Traditional remedies for the treatment of various ailments are gaining popularity. Traditionally, one of the most valuable therapeutic herbs has been
Language	English
Publishing date	2022-11-29
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules27238316
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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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Zs.A 2093: Show issues

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ab Jg. 2022: Lesesaal (EG)

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Article: Genus Ziziphus for the treatment of chronic inflammatory diseases.

Alsayari, Abdulrhman / Wahab, Shadma

Saudi journal of biological sciences

2021 Volume 28, Issue 12, Page(s) 6897–6914

Abstract: Natural products and traditional medicine are rich sources for developing therapeutics for chronic inflammatory diseases. However, the way from natural products/traditional medicines to Western pharmaceutical practices is not always straightforward. ... ...

Abstract	Natural products and traditional medicine are rich sources for developing therapeutics for chronic inflammatory diseases. However, the way from natural products/traditional medicines to Western pharmaceutical practices is not always straightforward. According to the World Health Organization (WHO), chronic diseases are the greatest threat to human health. 3 of 5 people die due to chronic inflammatory disorders worldwide like chronic respiratory diseases, stroke, cardiovascular diseases, cancer, diabetes, and obesity. Various nonsteroidal anti-inflammatory drugs (NSAIDs) are used to reduce inflammation and pain, but there are many side effects of these drugs' administration. Medicinal plants have therapeutic anti-inflammatory effects with low or no side effects.
Language	English
Publishing date	2021-07-30
Publishing country	Saudi Arabia
Document type	Journal Article ; Review
ZDB-ID	2515206-3
ISSN	2213-7106 ; 1319-562X
ISSN (online)	2213-7106
ISSN	1319-562X
DOI	10.1016/j.sjbs.2021.07.076
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Article ; Online: PLGA nanomedical consignation: A novel approach for the management of prostate cancer.

Sonam Dongsar, Tenzin / Tsering Dongsar, Tenzin / Gupta, Garima / Alsayari, Abdulrhman / Wahab, Shadma / Kesharwani, Prashant

International journal of pharmaceutics

2024 Volume 652, Page(s) 123808

Abstract: The malignancy of the prostate is a complicated ailment which impacts millions of male populations around the globe. Despite the multitude of endeavour accomplished within this domain, modalities that are involved in the ameliorative management of ... ...

Abstract	The malignancy of the prostate is a complicated ailment which impacts millions of male populations around the globe. Despite the multitude of endeavour accomplished within this domain, modalities that are involved in the ameliorative management of predisposed infirmity are still relent upon non-specific and invasive procedures, thus imposing a detrimental mark on the living standard of the individual. Also, the orchestrated therapeutic interventions are still incompetent in substantiating a robust and unabridged therapeutic end point owing to their inadequate solubility, low bioavailability, limited cell assimilation, and swift deterioration, thereby muffling the clinical application of these existing treatment modalities. Nanotechnology has been employed in an array of modalities for the medical management of malignancies. Among the assortment of available nano-scaffolds, nanocarriers composed of a bio-decomposable and hybrid polymeric material like PLGA hold an opportunity to advance as standard chemotherapeutic modalities. PLGA-based nanocarriers have the prospect to address the drawbacks associated with conventional cancer interventions, owing to their versatility, durability, nontoxic nature, and their ability to facilitate prolonged drug release. This review intends to describe the plethora of evidence-based studies performed to validate the applicability of PLGA nanosystem in the amelioration of prostate malignancies, in conjunction with PLGA focused nano-scaffold in the clinical management of prostate carcinoma. This review seeks to explore numerous evidence-based studies confirming the applicability of PLGA nanosystems in ameliorating prostate malignancies. It also delves into the role of PLGA-focused nano-scaffolds in the clinical management of prostate carcinoma, aiming to provide a comprehensive perspective on these advancements.
MeSH term(s)	Male ; Humans ; Polylactic Acid-Polyglycolic Acid Copolymer ; Prostatic Neoplasms/drug therapy ; Polymers ; Nanotechnology ; Carcinoma
Chemical Substances	Polylactic Acid-Polyglycolic Acid Copolymer (1SIA8062RS) ; Polymers
Language	English
Publishing date	2024-01-14
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	428962-6
ISSN	1873-3476 ; 0378-5173
ISSN (online)	1873-3476
ISSN	0378-5173
DOI	10.1016/j.ijpharm.2024.123808
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Zs.A 1409: Show issues

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ab Jg. 2022: Lesesaal (EG)

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Article ; Online: Insights of biopolymeric blended formulations for diabetic wound healing.

Sharma, Ameya / Dheer, Divya / Puri, Vivek / Alsayari, Abdulrhman / Wahab, Shadma / Kesharwani, Prashant

International journal of pharmaceutics

2024 Volume 656, Page(s) 124099

Abstract: Diabetic wounds (DWs) pose a significant health burden worldwide, with their management presenting numerous challenges. Biopolymeric formulations have recently gained attention as promising therapeutic approaches for diabetic wound healing. These ... ...

Abstract	Diabetic wounds (DWs) pose a significant health burden worldwide, with their management presenting numerous challenges. Biopolymeric formulations have recently gained attention as promising therapeutic approaches for diabetic wound healing. These formulations, composed of biocompatible and biodegradable polymers, offer unique properties such as controlled drug release, enhanced wound closure, and reduced scarring. In this review, we aim to provide a comprehensive overview of the current state of research and future prospects regarding the application of biopolymeric formulations for diabetic wound healing. The review begins by highlighting the underlying pathophysiology of DWs, including impaired angiogenesis, chronic inflammation, and compromised extracellular matrix (ECM) formation. It further explores the key characteristics of biopolymeric materials, such as their biocompatibility, biodegradability, and tunable physicochemical properties, which make them suitable for diabetic wound healing applications. The discussion further delves into the types of biopolymeric formulations utilized in the treatment of DWs. These include hydrogels, nanoparticles (NP), scaffolds, films, and dressings. Furthermore, the review addresses the challenges associated with biopolymeric formulations for diabetic wound healing. In conclusion, biopolymeric formulations present a promising avenue for diabetic wound healing. Their unique properties and versatility allow for tailored approaches to address the specific challenges associated with DWs. However, further research and developments are required to optimize their therapeutic efficacy, stability, manufacturing processes, and regulatory considerations. With continued advancements in biopolymeric formulations, the future holds great promise for improving the management and outcomes of DWs.
MeSH term(s)	Wound Healing/drug effects ; Humans ; Biopolymers/chemistry ; Biopolymers/administration & dosage ; Animals ; Diabetes Mellitus/drug therapy ; Hydrogels/chemistry ; Hydrogels/administration & dosage ; Bandages ; Biocompatible Materials/chemistry ; Biocompatible Materials/administration & dosage ; Nanoparticles/chemistry
Chemical Substances	Biopolymers ; Hydrogels ; Biocompatible Materials
Language	English
Publishing date	2024-04-16
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	428962-6
ISSN	1873-3476 ; 0378-5173
ISSN (online)	1873-3476
ISSN	0378-5173
DOI	10.1016/j.ijpharm.2024.124099
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Article ; Online: Predictive insights into plant-based compounds as fibroblast growth factor receptor 1 inhibitors: a combined molecular docking and dynamics simulation study.

Almoyad, Mohammad Ali Abdullah / Wahab, Shadma / Ansari, Mohammed Nazam / Ahmad, Wasim / Hani, Umme / Chandra, Subhash

Journal of biomolecular structure & dynamics

2024 , Page(s) 1–10

Abstract: The discovery of novel therapeutic agents with potent anticancer activity remains a critical challenge in drug development. Natural products, particularly bioactive phytoconstituents derived from plants, have emerged as promising sources for anticancer ... ...

Abstract	The discovery of novel therapeutic agents with potent anticancer activity remains a critical challenge in drug development. Natural products, particularly bioactive phytoconstituents derived from plants, have emerged as promising sources for anticancer drug discovery. In this study, we used virtual screening techniques to explore the potential of bioactive phytoconstituents as inhibitors of fibroblast growth factor receptor 1 (FGFR1), a key signaling protein implicated in cancer progression. We used virtual screening techniques to analyze phytoconstituents extracted from the IMPPAT 2.0 database. Our primary objective was to discover promising inhibitors of FGFR1. To ensure the selection of promising candidates, we initially filtered the molecules based on their physicochemical properties. Subsequently, we performed binding affinity calculations, PAINS, ADMET, and PASS filters to identify nontoxic and highly effective hits. Through this screening process, one phytocompound, namely Mundulone, emerged as a potential lead. This compound demonstrated an appreciable affinity for FGFR1 and exhibited specific interactions with the ATP-binding site residues. To gain further insights into the conformational dynamics of Mundulone and the reference FGFR1 inhibitor, Lenvatinib, we conducted time-evolution analyses employing 200 ns molecular dynamics simulations (MDS) and essential dynamics. These analyses provided valuable information regarding the dynamic behavior and stability of the compounds in complexes with FGFR1. Overall, the findings indicate that Mundulone exhibits promising binding affinity, specific interactions, and favorable drug profiles, making it a promising lead candidate. Further experimental analysis will be necessary to confirm its effectiveness and safety profiles for therapeutic advancement in the cancer field.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2024-04-26
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2024.2335297
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