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Article ; Online: Identification of potential neuroprotective compound from

Ahmad, Faizan / Singh, Gagandeep / Soni, Hemant / Tandon, Smriti

Aging medicine (Milton (N.S.W))

2022 Volume 6, Issue 2, Page(s) 144–154

Abstract: Objective: Alzheimer's disease (AD) is one of the most prevalent neurological ailments, affecting around 50 million individuals globally. The condition is characterized by nerve cell damage due to the formation of amyloid-beta plaques and ... ...

Abstract	Objective: Alzheimer's disease (AD) is one of the most prevalent neurological ailments, affecting around 50 million individuals globally. The condition is characterized by nerve cell damage due to the formation of amyloid-beta plaques and neurofibrillary tangles. Only a few US Food and Drug Administration (FDA)-approved medications are available in the market which are devoid of side effects, thus, making it imperative to investigate new alternatives for countering this disease. According to a recent study, microtubule affinity regulation kinase 4 (MARK4) is attributed as one of the most promising drug targets for AD, thus, being selected for this study. Compounds from Methods: In this study, the five most potent compounds from Results: The promising compounds were selected based on their ADMET profile and interactions with the active site residues of MARK4. Based on docking scores of -9.1 and -10.3 kcal/ mol, respectively, stability assessment by molecular dynamics simulation, and MMGBSA calculations, ganoderic acid A and ganoderenic acid B were found to be the most promising compounds against MARK4 which will require further in vitro and in vivo validations. Conclusion: Through this study, it is suggested that ganoderic acid A and ganoderenic acid B might be a class of promising compounds against AD, based on computational research, and can be further studied for preclinical and clinical studies.
Language	English
Publishing date	2022-12-12
Publishing country	Australia
Document type	Journal Article
ISSN	2475-0360
ISSN (online)	2475-0360
DOI	10.1002/agm2.12232
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Article: Role of two aminoacyl-tRNA synthetase associated proteins (Endothelial Monocyte Activating Polypeptides 1 and 2) of Leishmania donovani in chemotaxis of human monocytes

Tandon, Smriti / Muthuswami, Rohini / Madhubala, Rentala

Acta tropica. 2021 Dec., v. 224

2021

Abstract: Visceral leishmaniasis is caused by the protozoan parasite Leishmania donovani. It is a fatal form of leishmaniasis prevalent in Indian subcontinent. Since there are no human licensed vaccines available for leishmaniasis, chemotherapeutic drugs remain ... ...

Abstract	Visceral leishmaniasis is caused by the protozoan parasite Leishmania donovani. It is a fatal form of leishmaniasis prevalent in Indian subcontinent. Since there are no human licensed vaccines available for leishmaniasis, chemotherapeutic drugs remain the only means for combating parasitic infections. We have earlier identified a total of 26 amino-acyl tRNA synthetases (aaRS) along with five stand-alone editing domains and two aaRS-associated proteins in Leishmania donovani. In addition to their canonical role of tRNA aminoacylation, aaRS have been involved in novel functions by acquiring novel domains during evolution. The aaRS-associated proteins have been reported to be analogous to a human cytokine, EMAP II, as they possess a modified version of the heptapeptide motif responsible for the cytokine activity. In this manuscript, we report the characterization of two L. donovani aminoacyl-tRNA synthetase associated proteins which showed a human chemokine like activity. Both the proteins, L. donovani EMAP-1 and EMAP-2, possess a modified form of the heptapeptide motif, which is responsible for cytokine activity in human EMAP-2. LdEMAP-1 and LdEMAP-2 were cloned, expressed, and purified. Both LdEMAP-1 and LdEMAP-2 proteins in the promastigote stage were found to be localized in cytoplasm as confirmed by immunofluorescence. In case of L. donovani infected human THP-1 derived macrophages, secretion of LdEMAP-1 and LdEMAP-2 proteins in the cytosol of the macrophages was observed. The role of LdEMAP-1 and LdEMAP-2 in the aminoacylation of rLdTyrRS was also tested and LdEMAP-2 but not LdEMAP-1 increased the rate of aminoacylation of tyrosyl tRNA synthetase (rLdTyrRS). L. donovani EMAP-1 and EMAP-2 proteins managed to exhibit the capability of attracting human origin cells as determined by chemotaxis assay, and also were able to induce the secretion of cytokines from macrophages like their human counterpart (EMAP II). Our working hypothesis is that both of these proteins might be involved in helping the parasite to establish the infection within the host.
Keywords	Leishmania donovani ; aminoacylation ; chemokines ; chemotaxis ; cytosol ; drug therapy ; evolution ; fluorescent antibody technique ; humans ; macrophages ; monocytes ; parasites ; polypeptides ; secretion ; tyrosine-tRNA ligase ; visceral leishmaniasis ; India
Language	English
Dates of publication	2021-12
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	210415-5
ISSN	1873-6254 ; 0001-706X
ISSN (online)	1873-6254
ISSN	0001-706X
DOI	10.1016/j.actatropica.2021.106128
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Article ; Online: Athena: Speciality Certificate Examination case for general dermatology and dermatology in primary health care.

Punchihewa, Nisal / Tandon, Smriti / Poon, Flora / Pawlowski, Rhonda / Chan, Yuen / Mar, Adrian

Clinical and experimental dermatology

2023 Volume 48, Issue 7, Page(s) 815–816

MeSH term(s)	Humans ; Dermatology/education ; Curriculum ; Primary Health Care
Language	English
Publishing date	2023-03-30
Publishing country	England
Document type	Journal Article
ZDB-ID	195504-4
ISSN	1365-2230 ; 0307-6938
ISSN (online)	1365-2230
ISSN	0307-6938
DOI	10.1093/ced/llad121
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Article ; Online: Role of two aminoacyl-tRNA synthetase associated proteins (Endothelial Monocyte Activating Polypeptides 1 and 2) of Leishmania donovani in chemotaxis of human monocytes.

Tandon, Smriti / Muthuswami, Rohini / Madhubala, Rentala

Acta tropica

2021 Volume 224, Page(s) 106128

Abstract	Visceral leishmaniasis is caused by the protozoan parasite Leishmania donovani. It is a fatal form of leishmaniasis prevalent in Indian subcontinent. Since there are no human licensed vaccines available for leishmaniasis, chemotherapeutic drugs remain the only means for combating parasitic infections. We have earlier identified a total of 26 amino-acyl tRNA synthetases (aaRS) along with five stand-alone editing domains and two aaRS-associated proteins in Leishmania donovani. In addition to their canonical role of tRNA aminoacylation, aaRS have been involved in novel functions by acquiring novel domains during evolution. The aaRS-associated proteins have been reported to be analogous to a human cytokine, EMAP II, as they possess a modified version of the heptapeptide motif responsible for the cytokine activity. In this manuscript, we report the characterization of two L. donovani aminoacyl-tRNA synthetase associated proteins which showed a human chemokine like activity. Both the proteins, L. donovani EMAP-1 and EMAP-2, possess a modified form of the heptapeptide motif, which is responsible for cytokine activity in human EMAP-2. LdEMAP-1 and LdEMAP-2 were cloned, expressed, and purified. Both LdEMAP-1 and LdEMAP-2 proteins in the promastigote stage were found to be localized in cytoplasm as confirmed by immunofluorescence. In case of L. donovani infected human THP-1 derived macrophages, secretion of LdEMAP-1 and LdEMAP-2 proteins in the cytosol of the macrophages was observed. The role of LdEMAP-1 and LdEMAP-2 in the aminoacylation of rLdTyrRS was also tested and LdEMAP-2 but not LdEMAP-1 increased the rate of aminoacylation of tyrosyl tRNA synthetase (rLdTyrRS). L. donovani EMAP-1 and EMAP-2 proteins managed to exhibit the capability of attracting human origin cells as determined by chemotaxis assay, and also were able to induce the secretion of cytokines from macrophages like their human counterpart (EMAP II). Our working hypothesis is that both of these proteins might be involved in helping the parasite to establish the infection within the host.
MeSH term(s)	Amino Acyl-tRNA Synthetases/genetics ; Chemotaxis ; Humans ; Leishmania donovani ; Monocytes ; Protozoan Proteins/genetics
Chemical Substances	Protozoan Proteins ; Amino Acyl-tRNA Synthetases (EC 6.1.1.-)
Language	English
Publishing date	2021-09-09
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	210415-5
ISSN	1873-6254 ; 0001-706X
ISSN (online)	1873-6254
ISSN	0001-706X
DOI	10.1016/j.actatropica.2021.106128
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Article: In vitro screening of natural product-based compounds for leishmanicidal activity.

Tandon, Smriti / Puri, Madhu / Bharath, Yada / Choudhury, Utkal Mani / Mohapatra, Debendra Kumar / Muthuswami, Rohini / Madhubala, Rentala

Journal of parasitic diseases : official organ of the Indian Society for Parasitology

2023 Volume 47, Issue 3, Page(s) 644–658

Abstract: Leishmaniasis is one of the major parasitic diseases, caused by obligate intracellular ... ...

Abstract	Leishmaniasis is one of the major parasitic diseases, caused by obligate intracellular protozoa
Language	English
Publishing date	2023-06-23
Publishing country	India
Document type	Journal Article
ZDB-ID	2548456-4
ISSN	0975-0703 ; 0971-7196
ISSN (online)	0975-0703
ISSN	0971-7196
DOI	10.1007/s12639-023-01605-7
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Article ; Online: Identification of potential inhibitors of HER2 targeting breast cancer-a structure-based drug design approach.

Singh, Gagandeep / Al-Fahad, Dhurgham / Al-Zrkani, Mrtatha K / Chaudhuri, Tapan K / Soni, Hemant / Tandon, Smriti / Narasimhaji, Cheemalapati Venkata / Azam, Faizul / Patil, Rajesh

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–18

Abstract: Breast cancer is one of the most prevalent and malignant cancers in women. Most breast cancer patients show overexpression of the HER2 protein. The current study focused on identifying potent inhibitors of HER2 using a structure-based drug design ... ...

Abstract	Breast cancer is one of the most prevalent and malignant cancers in women. Most breast cancer patients show overexpression of the HER2 protein. The current study focused on identifying potent inhibitors of HER2 using a structure-based drug design approach. Prefiltered compounds from the Drugbank and the ZINC database were docked on HER2 protein using the FlexX docking tool of LeadIT. The docking study identified the 12 best molecules that interacted strongly with the active site of HER2 and also fulfilled the ADMET parameters. The complexes of these compounds with HER2 were further subjected to molecular dynamics simulation using GROMACS 2021.4, followed by the end-state MMGBSA binding energy calculations. The RMSD analysis was conducted to study the conformational changes, which revealed stability throughout the 100 ns simulation period. The local flexibility and dynamics of the simulated ligand-protein complexes were studied using RMSF analysis. The values of the radius of gyration were computed to analyze the compactness of HER2. The MMGBSA analysis provided insights into the energetic aspects of the system. The compound DB15187 emerged as the most potent candidate, showing MMGBSA-computed binding energy of -63.60 ± 3.39 kcal/mol. The study could help develop targeted therapies for HER2-positive breast cancer.Communicated by Ramaswamy H. Sarma.
Language	English
Publishing date	2023-08-11
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2246576
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Article: Deciphering the interaction of benzoxaborole inhibitor AN2690 with connective polypeptide 1 (CP1) editing domain of Leishmania donovani leucyl-tRNA synthetase

Tandon, Smriti / Manhas, Reetika / Tiwari, Neha / Munde, Manoj / Vijayan, Ramachandran / Gourinath, Samudrala / Muthuswami, Rohini / Madhubala, Rentala

Journal of biosciences. 2020 Dec., v. 45, no. 1

2020

Abstract: Leucyl-tRNA synthetases (LRS) catalyze the linkage of leucine with tRNAᴸᵉᵘ. A large insertion CP1 domain (Connective Polypeptide 1) in LRS is responsible for post-transfer editing of mis-charged aminoacyl-tRNAs. Here, we characterized the CP1 domain of ... ...

Abstract	Leucyl-tRNA synthetases (LRS) catalyze the linkage of leucine with tRNAᴸᵉᵘ. A large insertion CP1 domain (Connective Polypeptide 1) in LRS is responsible for post-transfer editing of mis-charged aminoacyl-tRNAs. Here, we characterized the CP1 domain of Leishmania donovani, a protozoan parasite, and its role in editing activity and interaction with broad spectrum anti-fungal, AN2690. The deletion mutant of LRS, devoid of CP1 domain (LRS-CP1Δ) was constructed, followed by determination of its role in editing and aminoacylation. Binding of AN2690 and different amino acids with CP1 deletion mutant and full length LRS was evaluated using isothermal titration calorimetry (ITC) and molecular dynamics simulations. The recombinant LRS-CP1Δ protein did not catalyze the aminoacylation and the editing reaction when compared to full-length LRS. Thus, indicating that CP1 domain was imperative for both aminoacylation and editing activities of LRS. Binding studies with different amino acids indicated selectivity of isoleucine by CP1 domain over other amino acids. These studies also indicated high affinity of AN2690 with the editing domain. Molecular docking studies indicated that AN2690-CP1 domain complex was stabilized by hydrogen bonding and hydrophobic interactions resulting in high binding affinity between the two. Our data suggests CP1 is crucial for the function of L. donovani LRS.
Keywords	Leishmania donovani ; aminoacylation ; calorimetry ; hydrogen ; hydrophobicity ; isoleucine ; leucine ; leucine-tRNA ligase ; molecular dynamics ; mutants ; parasites ; polypeptides ; titration
Language	English
Dates of publication	2020-12
Size	p. 63.
Publishing place	Springer India
Document type	Article
ZDB-ID	756157-x
ISSN	0973-7138 ; 0250-5991
ISSN (online)	0973-7138
ISSN	0250-5991
DOI	10.1007/s12038-020-00031-8
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Article ; Online: Chemoprofiling and medicinal potential of underutilized leaves of Cyperus scariosus.

Scientific reports

2024 Volume 14, Issue 1, Page(s) 7263

Abstract: Agro-waste is the outcome of the under-utilization of bioresources and a lack of knowledge to re-use this waste in proper ways or a circular economy approach. In the Indian medicinal system, the root of Cyperus scariosus (CS) is used at a large scale due ...

Abstract	Agro-waste is the outcome of the under-utilization of bioresources and a lack of knowledge to re-use this waste in proper ways or a circular economy approach. In the Indian medicinal system, the root of Cyperus scariosus (CS) is used at a large scale due to their vital medicinal properties. Unfortunately, the aerial part of CS is treated as agro-waste and is an under-utilized bioresource. Due to a lack of knowledge, CS is treated as a weed. This present study is the first ever attempt to explore CS leaves as medicinally and a nutrient rich source. To determine the food and nutritional values of the neglected part of Cyperus scariosus R.Br. (CS), i.e. CS leaves, phytochemicals and metal ions of CS were quantified by newly developed HPLC and ICPOES-based methods. The content of the phytochemicals observed in HPLC analysis for caffeic acid, catechin, epicatechin, trans-p-coumaric acid, and trans-ferulic acid was 10.51, 276.15, 279.09, 70.53, and 36.83 µg/g, respectively. In GC-MS/MS analysis, fatty acids including linolenic acid, phytol, palmitic acid, etc. were identified. In ICPOES analysis, the significant content of Na, K, Ca, Cu, Fe, Mg, Mn, and Zn was observed. The TPC and TFC of the CS leaves was 17.933 mg GAE eq./g and 130.767 mg QCE eq./g along with an IC
MeSH term(s)	Cyperus ; Plant Extracts/chemistry ; Tandem Mass Spectrometry ; Antioxidants/analysis ; Phytochemicals/pharmacology ; Phytochemicals/analysis ; Plant Leaves/chemistry
Chemical Substances	Plant Extracts ; Antioxidants ; Phytochemicals
Language	English
Publishing date	2024-03-27
Publishing country	England
Document type	Journal Article
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-024-58041-7
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Article ; Online: Dioxinodehydroeckol: A Potential Neuroprotective Marine Compound Identified by In Silico Screening for the Treatment and Management of Multiple Brain Disorders.

Ahmad, Faizan / Sachdeva, Punya / Sachdeva, Bhuvi / Singh, Gagandeep / Soni, Hemant / Tandon, Smriti / Rafeeq, Misbahuddin M / Alam, Mohammad Zubair / Baeissa, Hanadi M / Khalid, Mohammad

Molecular biotechnology

2022 Volume 66, Issue 4, Page(s) 663–686

Abstract: Neurodegenerative disorders such as Alzheimer's disease (AD), Glioblastoma multiforme (GBM), Amyotrophic lateral sclerosis (ALS), and Parkinson's disease (PD) are some of the most prevalent neurodegenerative disorders in humans. Even after a variety of ... ...

Abstract	Neurodegenerative disorders such as Alzheimer's disease (AD), Glioblastoma multiforme (GBM), Amyotrophic lateral sclerosis (ALS), and Parkinson's disease (PD) are some of the most prevalent neurodegenerative disorders in humans. Even after a variety of advanced therapies, prognosis of all these disorders is not favorable, with survival rates of 14-20 months only. To further improve the prognosis of these disorders, it is imperative to discover new compounds which will target effector proteins involved in these disorders. In this study, we have focused on in silico screening of marine compounds against multiple target proteins involved in AD, GBM, ALS, and PD. Fifty marine-origin compounds were selected from literature, out of which, thirty compounds passed ADMET parameters. Ligand docking was performed after ADMET analysis for AD, GBM, ALS, and PD-associated proteins in which four protein targets Keap1, Ephrin A2, JAK3 Kinase domain, and METTL3-METTL14 N6-methyladenosine methyltransferase (MTA70) were found to be binding strongly with the screened compound Dioxinodehydroeckol (DHE). Molecular dynamics simulations were performed at 100 ns with triplicate runs to validate the docking score and assess the dynamics of DHE interactions with each target protein. The results indicated Dioxinodehydroeckol, a novel marine compound, to be a putative inhibitor among all the screened molecules, which might be effective against multiple target proteins involved in neurological disorders, requiring further in vitro and in vivo validations.
MeSH term(s)	Molecular Docking Simulation ; Humans ; Neuroprotective Agents/pharmacology ; Neuroprotective Agents/chemistry ; Molecular Dynamics Simulation ; Dioxins/pharmacology ; Dioxins/chemistry ; Computer Simulation ; Brain Diseases/drug therapy ; Brain Diseases/metabolism ; Aquatic Organisms/chemistry
Chemical Substances	Neuroprotective Agents ; Dioxins
Language	English
Publishing date	2022-12-13
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1193057-3
ISSN	1559-0305 ; 1073-6085
ISSN (online)	1559-0305
ISSN	1073-6085
DOI	10.1007/s12033-022-00629-3
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Article ; Online: Deciphering the interaction of benzoxaborole inhibitor AN2690 with connective polypeptide 1 (CP1) editing domain of

Tandon, Smriti / Manhas, Reetika / Tiwari, Neha / Munde, Manoj / Vijayan, Ramachandran / Gourinath, Samudrala / Muthuswami, Rohini / Madhubala, Rentala

Journal of biosciences

2020 Volume 45

Abstract: Leucyl-tRNA synthetases (LRS) catalyze the linkage of leucine with ... ...

Abstract	Leucyl-tRNA synthetases (LRS) catalyze the linkage of leucine with tRNA
MeSH term(s)	Amino Acid Sequence ; Antifungal Agents/chemistry ; Antifungal Agents/pharmacology ; Antiprotozoal Agents/chemistry ; Antiprotozoal Agents/pharmacology ; Binding Sites ; Boron Compounds/chemistry ; Boron Compounds/pharmacology ; Bridged Bicyclo Compounds, Heterocyclic/chemistry ; Bridged Bicyclo Compounds, Heterocyclic/pharmacology ; Drug Repositioning ; Gene Expression ; Hydrogen Bonding ; Hydrophobic and Hydrophilic Interactions ; Leishmania donovani/chemistry ; Leishmania donovani/enzymology ; Leishmania donovani/genetics ; Leucine-tRNA Ligase/antagonists & inhibitors ; Leucine-tRNA Ligase/chemistry ; Leucine-tRNA Ligase/genetics ; Leucine-tRNA Ligase/metabolism ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptides/chemistry ; Peptides/metabolism ; Protein Binding ; Protein Conformation, alpha-Helical ; Protein Conformation, beta-Strand ; Protein Interaction Domains and Motifs ; Protein Processing, Post-Translational ; Protozoan Proteins/antagonists & inhibitors ; Protozoan Proteins/chemistry ; Protozoan Proteins/genetics ; Protozoan Proteins/metabolism ; RNA, Transfer, Leu/chemistry ; RNA, Transfer, Leu/metabolism ; Recombinant Proteins/chemistry ; Recombinant Proteins/genetics ; Recombinant Proteins/metabolism ; Sequence Alignment ; Sequence Deletion ; Sequence Homology, Amino Acid ; Transfer RNA Aminoacylation/genetics
Chemical Substances	Antifungal Agents ; Antiprotozoal Agents ; Boron Compounds ; Bridged Bicyclo Compounds, Heterocyclic ; Peptides ; Protozoan Proteins ; RNA, Transfer, Leu ; Recombinant Proteins ; Leucine-tRNA Ligase (EC 6.1.1.4) ; tavaborole (K124A4EUQ3)
Language	English
Publishing date	2020-05-07
Publishing country	India
Document type	Journal Article
ZDB-ID	756157-x
ISSN	0973-7138 ; 0250-5991
ISSN (online)	0973-7138
ISSN	0250-5991
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