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Article ; Online: Stilbene-based natural compounds as promising drug candidates against COVID-19.

Wahedi, Hussain Mustatab / Ahmad, Sajjad / Abbasi, Sumra Wajid

Journal of biomolecular structure & dynamics

2020 Volume 39, Issue 9, Page(s) 3225–3234

Abstract: The pandemic coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) presents a great threat to public health. Currently, no potent medicine is available to treat COVID-19. Quest for new drugs especially from ...

Abstract	The pandemic coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) presents a great threat to public health. Currently, no potent medicine is available to treat COVID-19. Quest for new drugs especially from natural plant sources is an area of immense potential. The current study aimed to repurpose stilbenoid analogs, reported for some other biological activities, against SARS-CoV-2 spike protein and human ACE2 receptor complex for their affinity and stability using molecular dynamics simulation and binding free energy analysis based on molecular docking. Four compounds in total were probed for their binding affinity using molecular docking. All of the compounds showed good affinity (> -7 kcal/mol). However, fifty nanoseconds molecular dynamic simulation in aqueous solution revealed highly stable bound conformation of resveratrol to the viral protein: ACE2 receptor complex. Net free energy of binding using MM-PBSA also affirmed the stability of the resveratrol-protein complex. Based on the results, we report that stilbene based compounds in general and resveratrol, in particular, can be promising anti-COVID-19 drug candidates acting through disruption of the spike protein. Our findings in this study are promising and call for further
MeSH term(s)	Antiviral Agents/pharmacology ; COVID-19 ; Humans ; Molecular Docking Simulation ; Pharmaceutical Preparations ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus ; Stilbenes/pharmacology
Chemical Substances	Antiviral Agents ; Pharmaceutical Preparations ; Spike Glycoprotein, Coronavirus ; Stilbenes ; spike protein, SARS-CoV-2
Keywords	covid19
Language	English
Publishing date	2020-05-12
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1762743
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Article ; Online: Stilbene-based natural compounds as promising drug candidates against COVID-19

Wahedi, Hussain Mustatab / Ahmad, Sajjad / Abbasi, Sumra Wajid

Journal of Biomolecular Structure and Dynamics

2020 , Page(s) 1–10

Keywords	Molecular Biology ; Structural Biology ; General Medicine ; covid19
Language	English
Publisher	Informa UK Limited
Publishing country	uk
Document type	Article ; Online
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1762743
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Lapachol-Induced Upregulation of Sirt1/Sirt3 is linked with Improved Skin Wound Healing in Alloxan-induced Diabetic Mice.

Bibi, Shaheen / Ahmad, Fayyaz / Alam, Muhammad Rizwan / Ansar, Muhammad / Yeou, Kim Sun / Wahedi, Hussain Mustatab

Iranian journal of pharmaceutical research : IJPR

2021 Volume 20, Issue 3, Page(s) 419–430

Abstract: Timely repair of damaged skin is very important to maintain the integrity and homeostasis of skin, but the wound healing process is compromised in diabetic patients due to several extrinsic and intrinsic factors thus lead to leg amputation and death ... ...

Abstract	Timely repair of damaged skin is very important to maintain the integrity and homeostasis of skin, but the wound healing process is compromised in diabetic patients due to several extrinsic and intrinsic factors thus lead to leg amputation and death eventually. Sirtuins, a family of seven conserved proteins are known to be associated with pathophysiological processes of the skin. The most important among them are sirt1and sirt3 involved in cell regeneration and cell survival. Naphthoquinone derivatives have a wide range of therapeutic properties, but the potential diabetic wound healing activity of lapachol has not been identified yet. The present study thus aimed to investigate the wound healing effects of lapachol in a diabetic mouse model. Diabetic wounded mice were divided into 3 groups; vehicle, lapachol 0.05%, and lapachol 0.1%. Skin samples collected from diabetic wounded mice on different time points after treatment for 10 consecutive days were subjected to downstream analysis by western blot, ELISA and histology. Lapachol treatment was found to enhance the expression of sirt1/sirt3 and other proteins involved in cell migration and blood vessel formation. The tissue development rate was increased by lapachol treatment with better collagen deposition. Interestingly, lapachol treatment also gave rise to a high concentration of growth factors resulting in speedy and timely recovery of injured skin. In summary, our findings suggest that lapachol promotes efficient wound healing in a diabetic mouse model by increasing the expression of sirt1 and sirt3 and other proteins related to wound repair and skin regeneration including α-PAK, RAC1/CDC42, VEGF and growth factors viz PDGF and VEGF. This research work finds a novel potential activator of sirtuins in the form of lapachol and depicts the role of activated sirtuins in diabetic wound healing.
Language	English
Publishing date	2021-10-27
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	2578271-X
ISSN	1735-0328 ; 1726-6890
ISSN	1735-0328 ; 1726-6890
DOI	10.22037/ijpr.2021.112722.13914
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Article: Stilbene-based natural compounds as promising drug candidates against COVID-19

Wahedi, Hussain Mustatab / Ahmad, Sajjad / Abbasi, Sumra Wajid

J Biomol Struct Dyn

Abstract	The pandemic coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) presents a great threat to public health. Currently, no potent medicine is available to treat COVID-19. Quest for new drugs especially from natural plant sources is an area of immense potential. The current study aimed to repurpose stilbenoid analogs, reported for some other biological activities, against SARS-CoV-2 spike protein and human ACE2 receptor complex for their affinity and stability using molecular dynamics simulation and binding free energy analysis based on molecular docking. Four compounds in total were probed for their binding affinity using molecular docking. All of the compounds showed good affinity (> -7 kcal/mol). However, fifty nanoseconds molecular dynamic simulation in aqueous solution revealed highly stable bound conformation of resveratrol to the viral protein: ACE2 receptor complex. Net free energy of binding using MM-PBSA also affirmed the stability of the resveratrol-protein complex. Based on the results, we report that stilbene based compounds in general and resveratrol, in particular, can be promising anti-COVID-19 drug candidates acting through disruption of the spike protein. Our findings in this study are promising and call for further in vitro and in vivo testing of stiblenoids, especially resveratrol against the COVID-19. [Formula: see text] Communicated by Ramaswamy H. SarmaHighlightsStilbenoid analogs could be potential disruptors of SARS-CoV-2 spike protein and human ACE2 receptor complex.In particular, resveratrol revealed highly stable conformation to the viral protein: ACE2 receptor complex.The strong interaction of resveratrol is affirmed by molecular dynamic simulation studies and better net free energies.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #141771
Database	COVID19

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Article ; Online: Corrigendum to "Resveratrol-Enriched Rice Attenuates UVB-ROS-Induced Skin Aging via Downregulation of Inflammatory Cascades".

Subedi, Lalita / Lee, Taek Hwan / Wahedi, Hussain Mustatab / Baek, So-Hyeon / Kim, Sun Yeou

Oxidative medicine and cellular longevity

2018 Volume 2018, Page(s) 6052623

Abstract: This corrects the article DOI: 10.1155/2017/8379539.]. ...

Abstract	[This corrects the article DOI: 10.1155/2017/8379539.].
Language	English
Publishing date	2018-02-20
Publishing country	United States
Document type	Journal Article ; Published Erratum
ISSN	1942-0994
ISSN (online)	1942-0994
DOI	10.1155/2018/6052623
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Article: Naphthoquinones from

Ahmad, Fayyaz / Bibi, Shaheen / Kang, Mincheol / Anees, Mariam / Ansar, Muhammad / Alam, Muhammad Rizwan / Kim, Sun Yeou / Wahedi, Hussain Mustatab

Iranian journal of basic medical sciences

2020 Volume 23, Issue 9, Page(s) 1139–1145

Abstract: Objectives: Lapachone is a natural naphthoquinone-derived compound found in : Materials and methods: Expression of Sirt3, migration-related proteins (Rac1, Cdc42, α-Pak) and angiogenesis-related protein of vascular endothelial growth factor (VEGF) ... ...

Abstract	Objectives: Lapachone is a natural naphthoquinone-derived compound found in Materials and methods: Expression of Sirt3, migration-related proteins (Rac1, Cdc42, α-Pak) and angiogenesis-related protein of vascular endothelial growth factor (VEGF) was monitored using western blot analysis. Blood vessel formation and tissue development were monitored by angiogenesis assay and hematoxylin & eosin (H & E) staining, respectively on mouse skin tissue samples. Both α-lapachone and β-lapachone increased Sirt3 expression Results: Both the compounds accelerated wound healing in cultured skin cells as well as mouse skin; however, β-lapachone was more effective at lower concentrations. Both of the compounds increased the expression of migration-related proteins both Conclusion: These findings indicated that α-lapachone and β-lapachone are novel Sirt3 activators, and Sirt3 has a role in wound healing. Thus, Sirt3 and its regulators come out as a novel target and potential drug candidates, respectively in the important field of cutaneous wound healing.
Language	English
Publishing date	2020-05-01
Publishing country	Iran
Document type	Journal Article
ZDB-ID	2500485-2
ISSN	2008-3874 ; 2008-3866
ISSN (online)	2008-3874
ISSN	2008-3866
DOI	10.22038/ijbms.2020.43706.10275
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Article ; Online: Resveratrol-Enriched Rice Attenuates UVB-ROS-Induced Skin Aging via Downregulation of Inflammatory Cascades.

Subedi, Lalita / Lee, Taek Hwan / Wahedi, Hussain Mustatab / Baek, So-Hyeon / Kim, Sun Yeou

Oxidative medicine and cellular longevity

2017 Volume 2017, Page(s) 8379539

Abstract: The skin is the outermost protective barrier between the internal and external environments in humans. Chronic exposure to ultraviolet (UV) radiation is a major cause of skin aging. UVB radiation penetrates the skin and induces ROS production that ... ...

Abstract	The skin is the outermost protective barrier between the internal and external environments in humans. Chronic exposure to ultraviolet (UV) radiation is a major cause of skin aging. UVB radiation penetrates the skin and induces ROS production that activates three major skin aging cascades: matrix metalloproteinase- (MMP-) 1-mediated aging; MAPK-AP-1/NF-
Language	English
Publishing date	2017
Publishing country	United States
Document type	Journal Article
ISSN	1942-0994
ISSN (online)	1942-0994
DOI	10.1155/2017/8379539
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Article ; Online: NED416, a novel synthetic Sirt1 activator, promotes cutaneous wound healing via the MAPK/Rho pathway.

Wahedi, Hussain Mustatab / Chae, Jae Khyung / Subedi, Lalita / Kang, Min Cheol / Cho, Hyunkyung / Kim, Sanghee / Kim, Sun Yeou

International journal of molecular medicine

2020 Volume 46, Issue 1, Page(s) 149–158

Abstract: Cutaneous wound healing is a highly complex biological process involving major events such as cell migration, angiogenesis, and tissue development. Sirtuin 1 (Sirt1) and its regulators have been suggested to play a role in cell migration and tissue ... ...

Abstract	Cutaneous wound healing is a highly complex biological process involving major events such as cell migration, angiogenesis, and tissue development. Sirtuin 1 (Sirt1) and its regulators have been suggested to play a role in cell migration and tissue repair. The aim of the present study was to determine the effects of a novel Sirt1 activator, the piper amide derivative (E)‑3‑(2,4‑dichlorophenyl)‑N‑phenylacrylamide, also known as NED416, on cutaneous wound healing. The effects of NED416 on Sirt1 activity, Sirt1 expression, and angiogenesis were measured in skin and endothelial cells (epidermal keratinocytes, dermal fibroblasts and vascular endothelial cells) using a Sirt1 activity assay kit, western blot analysis and tube formation assays, respectively. The effects of NED416 on the rate of wound closure and collagen deposition were measured via H&E staining and Masson's trichrome staining, respectively. Levels of migration‑related [Rac1, cell division cycle 42 (Cdc42) and α‑p21‑activated kinase] and mitogen‑activated protein kinase (MAPK) signaling pathway proteins were measured in hairless mice via western blot analysis. NED416 significantly increased Sirt1 activity in dermal fibroblasts and epidermal keratinocytes to a greater extent than resveratrol, leading to increased cell migration and angiogenesis through Rac1/Cdc42 and ERK/JNK activation. Furthermore, NED416 accelerated wound closure, macrophage infiltration, and epithelium and collagen formation in vivo. The present study demonstrated a role of Sirt1 in cutaneous wound healing, and suggested that NED416 as a Sirt1 activator is more potent than resveratrol in promoting wound healing through Rac1/Cdc42 and MAPK signaling without toxicity, thus serving as a promising candidate for treatment.
MeSH term(s)	Amides/chemical synthesis ; Amides/pharmacology ; Cell Line ; Cell Movement/drug effects ; Drug Discovery ; Fibroblasts/drug effects ; Fibroblasts/metabolism ; Human Umbilical Vein Endothelial Cells ; Humans ; Keratinocytes/drug effects ; Keratinocytes/metabolism ; Macrophages/drug effects ; Macrophages/metabolism ; Signal Transduction/drug effects ; Sirtuin 1/genetics ; Sirtuin 1/metabolism ; Skin/metabolism ; Wound Healing/drug effects ; Wound Healing/genetics ; rac1 GTP-Binding Protein/genetics ; rac1 GTP-Binding Protein/metabolism ; rho-Associated Kinases/metabolism
Chemical Substances	Amides ; rho-Associated Kinases (EC 2.7.11.1) ; Sirtuin 1 (EC 3.5.1.-) ; rac1 GTP-Binding Protein (EC 3.6.5.2)
Language	English
Publishing date	2020-04-03
Publishing country	Greece
Document type	Journal Article
ZDB-ID	1444428-8
ISSN	1791-244X ; 1107-3756
ISSN (online)	1791-244X
ISSN	1107-3756
DOI	10.3892/ijmm.2020.4564
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Article ; Online: Juglone up-regulates sirt1 in skin cells under normal and UVB irradiated conditions.

Wahedi, Hussain Mustatab / Lee, Taek Hwan / Moon, Eun-Yi / Kim, Sun Yeou

Journal of dermatological science

2016 Volume 81, Issue 3, Page(s) 210–212

MeSH term(s)	Cell Line ; Dose-Response Relationship, Drug ; Enzyme Activation ; Fibroblasts/drug effects ; Fibroblasts/enzymology ; Fibroblasts/radiation effects ; Humans ; Keratinocytes/drug effects ; Keratinocytes/enzymology ; Keratinocytes/radiation effects ; NIMA-Interacting Peptidylprolyl Isomerase/metabolism ; Naphthoquinones/pharmacology ; Signal Transduction/drug effects ; Signal Transduction/radiation effects ; Sirtuin 1/metabolism ; Skin/drug effects ; Skin/enzymology ; Skin/radiation effects ; Stilbenes/pharmacology ; Ultraviolet Rays ; Up-Regulation
Chemical Substances	NIMA-Interacting Peptidylprolyl Isomerase ; Naphthoquinones ; Stilbenes ; SIRT1 protein, human (EC 3.5.1.-) ; Sirtuin 1 (EC 3.5.1.-) ; PIN1 protein, human (EC 5.2.1.8) ; resveratrol (Q369O8926L) ; lawsone (TLH4A6LV1W) ; juglone (W6Q80SK9L6) ; plumbagin (YAS4TBQ4OQ)
Language	English
Publishing date	2016-03
Publishing country	Netherlands
Document type	Letter ; Research Support, Non-U.S. Gov't
ZDB-ID	1024446-3
ISSN	1873-569X ; 0923-1811
ISSN (online)	1873-569X
ISSN	0923-1811
DOI	10.1016/j.jdermsci.2015.12.005
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Zs.A 2870: Show issues

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Article ; Online: Aloesin from Aloe vera accelerates skin wound healing by modulating MAPK/Rho and Smad signaling pathways in vitro and in vivo.

Wahedi, Hussain Mustatab / Jeong, Minsun / Chae, Jae Kyoung / Do, Seon Gil / Yoon, Hyeokjun / Kim, Sun Yeou

Phytomedicine : international journal of phytotherapy and phytopharmacology

2017 Volume 28, Page(s) 19–26

Abstract: Background: Cutaneous wound healing is a complex process involving various regulatory factors at the molecular level. Aloe vera is widely used for cell rejuvenation, wound healing, and skin moisturizing.: Hypothesis/purpose: This study aimed to ... ...

Abstract	Background: Cutaneous wound healing is a complex process involving various regulatory factors at the molecular level. Aloe vera is widely used for cell rejuvenation, wound healing, and skin moisturizing. Hypothesis/purpose: This study aimed to investigate the effects of aloesin from Aloe vera on cutaneous wound healing and mechanisms involved therein. Study design: This study consisted of both in vitro and in vivo experiments involving skin cell lines and mouse model to demonstrate the wound healing effects of aloesin by taking into account several parameters ranging from cultured cell migration to wound healing in mice. Methods: The activities of Smad signaling molecules (Smad2 and Smad3), MAPKs (ERK and JNK), and migration-related proteins (Cdc42, Rac1, and α-Pak) were assessed after aloesin treatment in cultured cells (1, 5 and 10µM) and mouse skin (0.1% and 0.5%). We also monitored macrophage recruitment, secretion of cytokines and growth factors, tissue development, and angiogenesis after aloesin treatment using IHC analysis and ELISAs. Results: Aloesin increased cell migration via phosphorylation of Cdc42 and Rac1. Aloesin positively regulated the release of cytokines and growth factors (IL-1β, IL-6, TGF-β1 and TNF-α) from macrophages (RAW264.7) and enhanced angiogenesis in endothelial cells (HUVECs). Aloesin treatment accelerated wound closure rates in hairless mice by inducing angiogenesis, collagen deposition and granulation tissue formation. More importantly, aloesin treatment resulted in the activation of Smad and MAPK signaling proteins that are key players in cell migration, angiogenesis and tissue development. Conclusion: Aloesin ameliorates each phase of the wound healing process including inflammation, proliferation and remodeling through MAPK/Rho and Smad signaling pathways. These findings indicate that aloesin has the therapeutic potential for treating cutaneous wounds.
MeSH term(s)	Aloe/chemistry ; Animals ; Cell Movement/drug effects ; Cells, Cultured ; Chromones/pharmacology ; Collagen/metabolism ; Cytokines/metabolism ; Glucosides/pharmacology ; Human Umbilical Vein Endothelial Cells/drug effects ; MAP Kinase Signaling System/drug effects ; Macrophages/drug effects ; Macrophages/metabolism ; Mice, Hairless ; Phosphorylation/drug effects ; Signal Transduction/drug effects ; Skin/drug effects ; Skin/metabolism ; Skin/pathology ; Smad Proteins/metabolism ; Tumor Necrosis Factor-alpha/metabolism ; Wound Healing/drug effects ; rac1 GTP-Binding Protein/metabolism
Chemical Substances	Chromones ; Cytokines ; Glucosides ; RAC1 protein, human ; Smad Proteins ; Tumor Necrosis Factor-alpha ; Collagen (9007-34-5) ; rac1 GTP-Binding Protein (EC 3.6.5.2) ; aloesin (Y27M69Y8ES)
Language	English
Publishing date	2017-03-04
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1205240-1
ISSN	1618-095X ; 0944-7113
ISSN (online)	1618-095X
ISSN	0944-7113
DOI	10.1016/j.phymed.2017.02.005
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