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Book: Therapeutic Rhodium Complexes

Hussain, Afzal / Wani, Waseem A. / Lone, Mushtaq Ahmad / Alajmi, Mohamed F.

(SpringerBriefs in Molecular Science)

2023

Abstract: This book describes the emergence and recent advances in the design and development of rhodium complexes as therapeutic agents. Different classes of anticancer rhodium complexes with particular emphasis on ligands containing nitrogen-oxygen donor atoms ... ...

Author's details	Dr. Afzal Hussain is an associate professor at the Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia. He completed his Ph.D. in Chemistry at Jamia Millia Islamia, New Delhi, India. in 2010. He has worked as a postdoctoral fellow at Sultan Qaboos University, Muscat, Oman, and Aligarh Muslim University, Aligarh, India. Having been admitted as a member to the Royal Society of Chemistry (MRSC) in 2018, he has 12 years of experience in teaching and research. His areas of research include separation science, bioanalysis, drug analysis, cosmeceutical analysis, nutraceutical analysis, and synthesis of novel nanomaterials as drug delivery carriers. Dr. Hussain completed a research project as a co-investigator entitled "Synthesis and Characterization of Novel Metal-Based Anticancer Drugs" Grant No: ¿ ¿- 36 - 227 Funded by KACST, Riyadh. Prof. Mohamed Fahad AlAjmi is the head of the Skills Development Unit at the Department of Pharmacognosy, College o
Series title	SpringerBriefs in Molecular Science
Abstract	This book describes the emergence and recent advances in the design and development of rhodium complexes as therapeutic agents. Different classes of anticancer rhodium complexes with particular emphasis on ligands containing nitrogen-oxygen donor atoms are presented. Anticancer rhodium complexes of N-heterocyclic carbenes are described, while half-sandwich, heterobimetallic, and multinuclear rhodium complexes are discussed. Therapeutic applications of rhodium complexes beyond cancer such as a...
Keywords	N-heterocyclic carbene ligands ; Anticancer rhodium complexes ; Half sandwich rhodium complexes ; DNA interacting agents ; Antibacterial agents ; Bioinorganic Chemistry ; Bioinorganic chemistry
Language	English
Size	88 p.
Edition	1
Publisher	Springer International Publishing
Document type	Book
Note	PDA Manuell_21
Format	155 x 235 x 5
ISBN	9783031356308 ; 3031356306
Database	PDA

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Article ; Online: Identification of High-Affinity Inhibitors of TANK-Binding Kinase 1 (TBK1): A Promising Frontier for Controlling Inflammatory Signaling in Cancer.

Jairajpuri, Deeba Shamim / Mohammad, Taj / Hussain, Afzal / Alajmi, Mohamed F / Yadav, Dharmendra Kumar / Hassan, Md Imtaiyaz

Discovery medicine

2024 Volume 36, Issue 180, Page(s) 129–139

Abstract: Background: TANK-binding kinase 1 (TBK1) is an important serine/threonine kinase involved in inflammatory signaling pathways, influencing cellular processes such as proliferation, programmed cell death, autophagy, and immune response regulation. ... ...

Abstract	Background: TANK-binding kinase 1 (TBK1) is an important serine/threonine kinase involved in inflammatory signaling pathways, influencing cellular processes such as proliferation, programmed cell death, autophagy, and immune response regulation. Dysregulation of TBK1 has been linked to cancer progression and neurodegenerative disorders, making it an attractive target for therapeutic development. This study aimed to identify potential TBK1 inhibitors using a structure-based virtual screening approach. Methods: We conducted a comprehensive screening of the ZINC database to identify compounds with high binding affinity for TBK1, employing molecular docking as the primary selection criterion. The top candidates were then subjected to extensive 200 ns molecular dynamics (MD) simulations to assess the conformational dynamics of TBK1 and the stability of the protein-ligand complexes, with a focus on ZINC02095133 and ZINC02130647. Results: The findings revealed that TBK1 forms stable complexes with ZINC02095133 and ZINC02130647, demonstrating consistent interactions throughout the MD simulations. This suggests that these compounds hold promise as potential lead molecules for future therapies targeting TBK1. Conclusions: This study identifies ZINC02095133 and ZINC02130647 as promising TBK1 inhibitors with therapeutic potential. However, further experimental validation and optimization are required to develop novel inhibitors for diseased conditions associated with TBK1 signaling. These findings pave the way for future investigations into the clinical utility of these compounds in combating TBK1-related pathologies.
MeSH term(s)	Humans ; Molecular Docking Simulation ; Protein Serine-Threonine Kinases/chemistry ; Protein Serine-Threonine Kinases/metabolism ; Signal Transduction ; Molecular Dynamics Simulation ; Neoplasms/drug therapy
Chemical Substances	Protein Serine-Threonine Kinases (EC 2.7.11.1) ; TBK1 protein, human (EC 2.7.11.1)
Language	English
Publishing date	2024-01-25
Publishing country	United States
Document type	Journal Article
ZDB-ID	2415544-5
ISSN	1944-7930 ; 1944-7930
ISSN (online)	1944-7930
ISSN	1944-7930
DOI	10.24976/Discov.Med.202436180.12
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Article ; Online: Investigating the role of thymol as a promising inhibitor of pyruvate dehydrogenase kinase 3 for targeted cancer therapy.

Jairajpuri, Deeba Shamim / Khan, Shama / Anwar, Saleha / Hussain, Afzal / Alajmi, Mohamed F / Hassan, Imtaiyaz

International journal of biological macromolecules

2024 Volume 259, Issue Pt 2, Page(s) 129314

Abstract: Protein kinases have emerged as major contributors to various diseases. They are currently exploited as a potential target in drug discovery because they play crucial roles in cell signaling, growth, and regulation. Their dysregulation is associated with ...

Abstract	Protein kinases have emerged as major contributors to various diseases. They are currently exploited as a potential target in drug discovery because they play crucial roles in cell signaling, growth, and regulation. Their dysregulation is associated with inflammatory disorders, cancer, and neurodegenerative diseases. Pyruvate dehydrogenase kinase 3 (PDK3) has become an attractive drug target in cancer therapeutics. In the present study, we investigated the effective role of thymol in PDK3 inhibition due to the high affinity predicted through molecular docking studies. Hence, to better understand this inhibition mechanism, we carried out a 100 ns molecular dynamics (MD) simulation to analyse the dynamics and stability of the PDK3-thymol complex. The PDK3-thymol complex was stable and energetically favourable, with many intramolecular hydrogen bond interactions in the PDK3-thymol complex. Enzyme inhibition assay showed significant inhibition of PDK3 by thymol, revealing potential inhibitory action of thymol towards PDK3 (IC
MeSH term(s)	Humans ; Pyruvate Dehydrogenase Acetyl-Transferring Kinase/chemistry ; Thymol/pharmacology ; Molecular Docking Simulation ; Protein Kinases/metabolism ; Neoplasms/drug therapy
Chemical Substances	Pyruvate Dehydrogenase Acetyl-Transferring Kinase ; Thymol (3J50XA376E) ; Protein Kinases (EC 2.7.-)
Language	English
Publishing date	2024-01-09
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2024.129314
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Article ; Online: Exploiting fly ash as an ecofriendly pesticide/nematicide on Abesmoschus esculuntus: Insights into soil amendment-induced antioxidant fight against nematode mediated ROS.

Bhat, Adil Ameen / Shakeel, Adnan / Bhat, Aashaq Hussain / Alajmi, Mohamed F / Khan, Abrar Ahmed / Kumar, Manish

Chemosphere

2024 Volume 358, Page(s) 142143

Abstract: Conventional pest control measures, such as chemical pesticides and nematicides, have limited efficacy and raise environmental concerns, necessitating sustainable and eco-friendly alternatives for pest management. Therefore, to find a complementary eco- ... ...

Abstract	Conventional pest control measures, such as chemical pesticides and nematicides, have limited efficacy and raise environmental concerns, necessitating sustainable and eco-friendly alternatives for pest management. Therefore, to find a complementary eco-friendly pesticide/nematicide, this study investigated the role of fly ash (FA) in managing a notorious pest, Meloidogyne javanica and its impact on the growth and physiology of Abelmoschus esculentus. Molecular characterization using SSU and LSU rDNA gene markers confirmed the identity of Indian M. javanica as belonging to the same species. Biotic stress induced by nematode infection was significantly alleviated (P < 0.05) by FA application at a 20% w/v, regulating of ROS accumulation (44.1% reduction in superoxide anions and 39.7% reduction in hydrogen peroxide content) in the host plant. Moreover, FA enhanced antioxidant defence enzymes like superoxide dismutase (46.6%) and catalase (112%) to combat nematode induced ROS. Furthermore, the application of FA at a 20% concentration significantly improved the biomass and biochemical attributes of okra. Fly ash also upregulated the activity of the important osmo-protectant proline (11.5 μmol/g FW) to mitigate nematode stress in host cells. Suppression of disease indices like gall index and reproduction factor, combined with in-vitro experiments, revealed that FA exhibits strong nematode mortality capacity and thus can be used as a sustainable and eco-friendly control agent against root-knot nematodes.
Language	English
Publishing date	2024-04-27
Publishing country	England
Document type	Journal Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2024.142143
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Article ; Online: Numerical optimization of hydrothermal liquefaction process for the production of bio-oil and bio-char from Citrus maxima peel waste and product characterization.

Hussain, Afzal / Kumar, Sanjay / Husain, Fohad Mabood / Kumar, Vinod / Vlaskin, Mikhail S / Alajmi, Mohamed F

Environmental science and pollution research international

2023 Volume 30, Issue 46, Page(s) 102462–102473

Abstract: This research study aims to potential utilization of Citrus maxima peel waste and optimize the hydrothermal liquefaction process for the production of bio-oil (BO) and bio-char (BC). The effect of several HTL processing variables on BO yield (%) and BC ... ...

Abstract	This research study aims to potential utilization of Citrus maxima peel waste and optimize the hydrothermal liquefaction process for the production of bio-oil (BO) and bio-char (BC). The effect of several HTL processing variables on BO yield (%) and BC yield (%), including temperature, retention period, and slurry concentration, has been examined using central composite design (CCD) (a three-level three-factor design). The optimized values of HTL process variables were found to be 240 °C (temperature), 52 min (retention time), and 7% (slurry concentration) and the corresponding responses were 5.794% (BO yield) and 29.450% (BC yield). The values obtained from the RSM-CCD model as the predicted values agreed with the experimental values (5.93% and 30.14%). Further the BO and BC obtained under optimized conditions and CPP were analyzed to identify the variations by
Language	English
Publishing date	2023-09-05
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/s11356-023-29618-y
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Article ; Online: Exploring therapeutic potential of Rutin by investigating its cyclin-dependent kinase 6 inhibitory activity and binding affinity.

Yousuf, Mohd / Khan, Shama / Hussain, Afzal / Alajmi, Mohamed F / Shamsi, Anas / Haque, Qazi Mohd Rizwanul / Islam, Asimul / Hassan, Md Imtaiyaz

International journal of biological macromolecules

2024 Volume 264, Issue Pt 2, Page(s) 130624

Abstract: Cyclin-dependent kinase 6 (CDK6) participates in numerous signalling pathways and regulates various physiological processes. Due to its unique structural features and promising therapeutic potential, CDK6 has emerged as a drug target for designing and ... ...

Abstract	Cyclin-dependent kinase 6 (CDK6) participates in numerous signalling pathways and regulates various physiological processes. Due to its unique structural features and promising therapeutic potential, CDK6 has emerged as a drug target for designing and developing small-molecule inhibitors for anti-cancer therapeutics and other CDK6-associated diseases. The current study evaluates binding affinity and the inhibitory potential of rutin for CDK6 to develop a proof of concept for rutin as a potent CDK6 inhibitor. Molecular docking and 200 ns all-atom simulations reveal that rutin binds to the active site pocket of CDK6, forming interactions with key residues of the binding pocket. In addition, the CDK6-rutin complex remains stable throughout the simulation trajectory. A high binding constant (Ka = 7.6 × 10
MeSH term(s)	Humans ; Cyclin-Dependent Kinase 6 ; Rutin/pharmacology ; Molecular Docking Simulation ; Phosphorylation ; Protein Processing, Post-Translational ; Neoplasms
Chemical Substances	Cyclin-Dependent Kinase 6 (EC 2.7.11.22) ; Rutin (5G06TVY3R7)
Language	English
Publishing date	2024-03-06
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2024.130624
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Article: Biological evaluation of novel side chain containing CQTrICh-analogs as antimalarials and their development as

Irfan, Iram / Uddin, Amad / Jain, Ravi / Gupta, Aashima / Gupta, Sonal / Napoleon, John V / Hussain, Afzal / Alajmi, Mohamed F / Joshi, Mukesh C / Hasan, Phool / Kumar, Purnendu / Abid, Mohammad / Singh, Shailja

Heliyon

2024 Volume 10, Issue 3, Page(s) e25077

Abstract: The rapid emergence of resistance to existing frontline antimalarial drugs emphasizes a need for the development of target-oriented molecules with novel modes of action. Given the importance of a plant-like Calcium-Dependent Protein Kinase 1 ( ...

Abstract	The rapid emergence of resistance to existing frontline antimalarial drugs emphasizes a need for the development of target-oriented molecules with novel modes of action. Given the importance of a plant-like Calcium-Dependent Protein Kinase 1 (
Language	English
Publishing date	2024-01-23
Publishing country	England
Document type	Journal Article
ZDB-ID	2835763-2
ISSN	2405-8440
ISSN	2405-8440
DOI	10.1016/j.heliyon.2024.e25077
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Article: Targeting the Sphingosine Kinase/Sphingosine-1-Phosphate Signaling Axis in Drug Discovery for Cancer Therapy.

Gupta, Preeti / Taiyab, Aaliya / Hussain, Afzal / Alajmi, Mohamed F / Islam, Asimul / Hassan, Md Imtaiyaz

Cancers

2021 Volume 13, Issue 8

Abstract: Sphingolipid metabolites have emerged as critical players in the regulation of various physiological processes. Ceramide and sphingosine induce cell growth arrest and apoptosis, whereas sphingosine-1-phosphate (S1P) promotes cell proliferation and ... ...

Abstract	Sphingolipid metabolites have emerged as critical players in the regulation of various physiological processes. Ceramide and sphingosine induce cell growth arrest and apoptosis, whereas sphingosine-1-phosphate (S1P) promotes cell proliferation and survival. Here, we present an overview of sphingolipid metabolism and the compartmentalization of various sphingolipid metabolites. In addition, the sphingolipid rheostat, a fine metabolic balance between ceramide and S1P, is discussed. Sphingosine kinase (SphK) catalyzes the synthesis of S1P from sphingosine and modulates several cellular processes and is found to be essentially involved in various pathophysiological conditions. The regulation and biological functions of SphK isoforms are discussed. The functions of S1P, along with its receptors, are further highlighted. The up-regulation of SphK is observed in various cancer types and is also linked to radio- and chemoresistance and poor prognosis in cancer patients. Implications of the SphK/S1P signaling axis in human pathologies and its inhibition are discussed in detail. Overall, this review highlights current findings on the SphK/S1P signaling axis from multiple angles, including their functional role, mechanism of activation, involvement in various human malignancies, and inhibitor molecules that may be used in cancer therapy.
Language	English
Publishing date	2021-04-15
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2527080-1
ISSN	2072-6694
ISSN	2072-6694
DOI	10.3390/cancers13081898
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Article ; Online: Interaction of polyethylene glycol with cytochrome c investigated via in vitro and in silico approaches.

Parray, Zahoor Ahmad / Ahmad, Faizan / Alajmi, Mohamed F / Hussain, Afzal / Hassan, Md Imtaiyaz / Islam, Asimul

Scientific reports

2021 Volume 11, Issue 1, Page(s) 6475

Abstract: One of the significant proteins that have attracted research groups due to virtue of being a potent selective anticancer drug target and property of triggering apoptosis upon release in cytoplasm is cytochrome c (cyt c). The mechanical transformations ... ...

Abstract	One of the significant proteins that have attracted research groups due to virtue of being a potent selective anticancer drug target and property of triggering apoptosis upon release in cytoplasm is cytochrome c (cyt c). The mechanical transformations due to the macromolecular crowding in membrane in the mammalian cell are proposed to be useful inductors of changes in volume. It is very interesting to know that mitochondrial function were observed to be improved by polyethylene glycol (PEG) interaction, which in turn inhibits the cyt c (a pro-apoptotic cell death factor). In this work, the effect of polyethylene glycol of molecular weight 4 kilo Dalton (PEG 4 kDa) was investigated to highlight the structural transformations (tertiary and secondary structure) in cyt c using a choice of spectroscopic techniques (including UV-Vis absorption, near-UV, far-UV and Soret circular dichroism and fluorescence spectroscopy), which shows noteworthy shifts in the secondary and tertiary structures at higher concentrations of PEG 4 kDa with small changes in the heme-globular interactions. The size distribution changes of native protein treated with various concentrations of the crowder were observed and analyzed by dynamic light scattering (DLS). The interaction studies of the crowder with the protein was observed and analyzed by FTIR, isothermal titration calorimetry, time resolved fluorescence and molecular docking. The investigations suggested that the structural changes in the protein occurred due to soft interactions of PEG 4 kDa, which usually destabilizes proteins. The experimental evidence in this study proposed that crowding could be another approach to mechanical super-competition and free of certain markers that could aid in the identification and control of various diseases. This study suggests that crowders at specific concentrations, which softly interact with proteins, can be exploited as remedy for various diseases.
MeSH term(s)	Animals ; Cytochromes c/chemistry ; Horses ; Molecular Docking Simulation ; Polyethylene Glycols/chemistry ; Protein Conformation ; Protein Stability
Chemical Substances	Polyethylene Glycols (3WJQ0SDW1A) ; Cytochromes c (9007-43-6)
Language	English
Publishing date	2021-03-19
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-021-85792-4
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Article ; Online: Reactive oxygen mediated apoptosis as a therapeutic approach against opportunistic Candida albicans.

Atriwal, Tanu / Chawla, Meenal / Hussain, Afzal / Alajmi, Mohamed F / Abid, Mohammad

Advances in protein chemistry and structural biology

2021 Volume 125, Page(s) 25–49

Abstract: Candida albicans are polymorphic fungal species commonly occurs in a symbiotic association with the host's usual microflora. Certain specific changes in its usual microenvironment can lead to diseases ranging from external mucosal to severally lethal ... ...

Abstract	Candida albicans are polymorphic fungal species commonly occurs in a symbiotic association with the host's usual microflora. Certain specific changes in its usual microenvironment can lead to diseases ranging from external mucosal to severally lethal systemic infections like invasive candidiasis hospital-acquired fatal infection caused by different species of Candida. The patient acquired with this infection has a high mortality and morbidity rate, ranging from 40% to 60%. This is an ill-posed problem by its very nature. Hence, early diagnosis and management is a crucial part. Antifungal drug resistance against the first and second generation of antifungal drugs has made it difficult to treat such fatal diseases. After a few dormant years, recently, there has been a rapid turnover of identifying novel drugs with low toxicity to limit the problem of drug resistance. After an initial overview of related work, we examine specific prior work on how a change in oxidative stress can facilitate apoptosis in C. albicans. Subsequently, it was investigated that Candida spp. suppresses the production of ROS mediated host defense system. Here, we have reviewed possibly all the small molecule inhibitors, natural products, antimicrobial peptide, and some naturally derived semi-synthetic compounds which are known to influence oxidative stress, to generate a proper apoptotic response in C. albicans and thus might be a novel therapeutic approach to augment the current treatment options.
MeSH term(s)	Animals ; Apoptosis/immunology ; Candida albicans/immunology ; Candidiasis/immunology ; Candidiasis/therapy ; Humans ; Iatrogenic Disease ; Opportunistic Infections/immunology ; Opportunistic Infections/therapy ; Reactive Oxygen Species/immunology
Chemical Substances	Reactive Oxygen Species
Language	English
Publishing date	2021-02-08
Publishing country	Netherlands
Document type	Journal Article ; Review
ISSN	1876-1631 ; 1876-1623
ISSN (online)	1876-1631
ISSN	1876-1623
DOI	10.1016/bs.apcsb.2020.12.004
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