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Article ; Online: Dostarlimab: Review on success story and clinical trials.

Yadav, Rohitash / Mathur, Ishita / Haokip, Hoineiting Rebecca / Pandey, Avaneesh K / Kumar, Vinod / Jain, Neeraj

2024 , Page(s) 104374

Abstract: The PD-1/PD-L1 pathway plays a significant role in inhibiting, escaping from immune response, and promoting self-tolerance of the tumour. Dostarlimab is a selective humanized monoclonal antibody designed to target PD-1 and block its activity with PD-L1, ... ...

Abstract	The PD-1/PD-L1 pathway plays a significant role in inhibiting, escaping from immune response, and promoting self-tolerance of the tumour. Dostarlimab is a selective humanized monoclonal antibody designed to target PD-1 and block its activity with PD-L1, which further prevents the escape of tumour cells from immune surveillance. It got accelerated approval from the FDA for treating adults with mismatch repair deficient, recurrent, or advanced endometrial cancer, and studies confirmed its beneficial effects. A recently published clinical trial reported 100% remission of advanced rectal cancer without significant side effects in the participants. This clinical trial is still going on and enrolling patients with different types of cancer, including ovarian cancer, melanoma, head and neck cancer, and breast cancer therapy. The clinical trial result gave hope and proof to the medical fraternity and patients for better treatment. The focus of this review is to summarise pre-clinical and clinical studies of Dostarlimab.
Language	English
Publishing date	2024-04-26
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	605680-5
ISSN	1879-0461 ; 0737-9587 ; 1040-8428
ISSN (online)	1879-0461
ISSN	0737-9587 ; 1040-8428
DOI	10.1016/j.critrevonc.2024.104374
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Article: A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from

Lakhera, Shradha / Rana, Meenakshi / Devlal, Kamal / Celik, Ismail / Yadav, Rohitash

Structural chemistry

2022 Volume 33, Issue 3, Page(s) 703–719

Abstract: Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial, immunomodulatory, etc. This study aimed to investigate the anti-cancerous activity of human lung ... ...

Abstract	Tridax procumbens is a flowering plant of the Asteraceae family with a wide range of medicinal uses like anti-inflammatory, anti-diabetic, anti-microbial, immunomodulatory, etc. This study aimed to investigate the anti-cancerous activity of human lung cancer for targeting luteolin, a phytochemical of Tridax procumbens. The computational study has been done for studying the structural properties of luteolin. The drug-likeness of the molecule has been predicted by virtual screening of ADMET properties. The molecular docking technique of the in-silico method is performed to check the complex formation between protein and ligand. The reactivity and stability of the molecule are investigated with the help of molecular dynamics (MD) simulations. In the present work, we have tried to establish a strong candidature of any of the phytochemical of Tridax Procumbens as an inhibitor against human lung cancer. Supplementary information: The online version contains supplementary material available at 10.1007/s11224-022-01882-7.
Language	English
Publishing date	2022-01-28
Publishing country	United States
Document type	Journal Article
ZDB-ID	2018832-8
ISSN	1572-9001 ; 1040-0400
ISSN (online)	1572-9001
ISSN	1040-0400
DOI	10.1007/s11224-022-01882-7
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Article ; Online: Identification and in-vitro analysis of potential proteasome inhibitors targeting PSMβ5 for multiple myeloma.

Yadav, Rohitash / Nath, Uttam Kumar / Celik, Ismail / Handu, Shailendra / Jain, Neeraj / Dhamija, Puneet

Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie

2022 Volume 157, Page(s) 113963

Abstract: The proteasome subunit β5 (PSMβ5) is a chief target of proteasome inhibitors (PIs) for treatment of multiple myeloma (MM). The relevance of PSMβ5 mutations and their functional impact on the development of resistance to PIs have been demonstrated ... ...

Abstract	The proteasome subunit β5 (PSMβ5) is a chief target of proteasome inhibitors (PIs) for treatment of multiple myeloma (MM). The relevance of PSMβ5 mutations and their functional impact on the development of resistance to PIs have been demonstrated recently. Therefore, this present study deals with an in-depth E-pharmacophore based screening and repurposing of FDA-approved drugs that could target PSMβ5 for MM. Our molecular docking-based investigation revealed risedronate and zoledronate as potential alternative therapeutic molecules for targeting the PSMβ5 gene. Risedronate and zoledronate displayed high binding affinity (-9.51 and -8.56 kcal/mol respectively) to PSMβ5. Moreover, 100 ns molecular dynamics simulation analysis of docking complexes revealed risedronate and zoledronate with a superior binding free energies and stable interactions with PSMβ5. The RMSD plot shows that the risedronate-PSMβ5 (mean: 0.24 nm) and zoledronate-PSMβ5 (mean: 0.25 nm) complexes are identical and stays stable until 100 ns. We further validated the activity of zoledronate in MM cell lines RPMI8226 and U266 where zoledronate showed significant anti-proliferative and apoptotic activity. Importantly, zoledronate showed an enhanced anti-proliferative activity when combined with bortezomib in MM cell lines. Thus, this study demonstrates that combining bortezomib with zoledronate could have a significant impact on reducing MM cell growth and can be an alternative strategy for treating MM.
Language	English
Publishing date	2022-11-15
Publishing country	France
Document type	Journal Article
ZDB-ID	392415-4
ISSN	1950-6007 ; 0753-3322 ; 0300-0893
ISSN (online)	1950-6007
ISSN	0753-3322 ; 0300-0893
DOI	10.1016/j.biopha.2022.113963
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Article ; Online: Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2.

Yadav, Rohitash / Imran, Mohammed / Dhamija, Puneet / Suchal, Kapil / Handu, Shailendra

Journal of biomolecular structure & dynamics

2020 Volume 39, Issue 12, Page(s) 4433–4448

Abstract: The emergence of the coronavirus disease-2019 pandemic has led to an outbreak in the world. The SARS-CoV-2 is seventh and latest in coronavirus family with unique exonucleases for repairing any mismatches in newly transcribed genetic material. Therefore, ...

Abstract	The emergence of the coronavirus disease-2019 pandemic has led to an outbreak in the world. The SARS-CoV-2 is seventh and latest in coronavirus family with unique exonucleases for repairing any mismatches in newly transcribed genetic material. Therefore, drugs with novel additional mechanisms are required to simultaneously target and eliminate the virus. Thus, a newly deciphered N protein is taken as a target that belongs to SARS-CoV-2. They play a vital role in RNA transcription, viral replication and new virion formation. This study used virtual screening, molecular modeling and docking of the 8987 ligands from Asinex and PubChem databases against this novel target protein. Three hotspot sites having DScore ≥1 (Site 1, Site 2 and Site 3) for ligand binding were selected. Subsequently, high throughput screening, standard precision and extra precision docking process and molecular dynamics concluded three best drugs from two libraries. Two antiviral moieties from Asinex databases (5817 and 6799) have docking scores of -10.29 and -10.156; along with their respective free binding energies (Δ
MeSH term(s)	COVID-19 ; Humans ; Molecular Docking Simulation ; Nucleocapsid ; Phosphoproteins ; RNA-Binding Motifs ; SARS-CoV-2 ; Virion
Chemical Substances	Phosphoproteins
Keywords	covid19
Language	English
Publishing date	2020-06-22
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2020.1778536
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Article ; Online: Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives-wavefunction-dependent properties, molecular docking, and dynamics simulation studies.

Mary, Y Sheena / Mary, Y Shyma / Resmi, K S / Sarala, S / Yadav, Rohitash / Celik, Ismail

Journal of molecular modeling

2021 Volume 27, Issue 6, Page(s) 186

Abstract: This study explains the vibration and interaction of three pharmaceutically active hydrazine derivatives, (E)-3-((2-(2,5-difluorophenyl)hydrazono)methyl)-4H-chromen-4-one (DFH), (E)-3-((2-(4-(trifluoromethyl)phenyl)hydrazono)methyl)-4H-chromen-4-one (TMH) ...

Abstract	This study explains the vibration and interaction of three pharmaceutically active hydrazine derivatives, (E)-3-((2-(2,5-difluorophenyl)hydrazono)methyl)-4H-chromen-4-one (DFH), (E)-3-((2-(4-(trifluoromethyl)phenyl)hydrazono)methyl)-4H-chromen-4-one (TMH), and (E)-3-((2-(3,5-bis(trifluoromethyl)phenyl)hydrazono)methyl)-4H-chromen-4-one (BPH) using theoretical approach. The trend in chemical reactivity and stability of the studied compounds was observed to show increasing stability and decreasing reactivity and this was obtained from orbital energies. The effect of bromine and chlorine atoms, instead of fluorine atoms, is also noted. Surface analysis on the covalent bond was attained by ELF and LOL analysis. Biological activities were predicted using molecular docking studies. Docking results were analyzed with standard drugs, 5-fluorouracil/piperine. Antitumor activity of hydrazine derivatives was found to be higher than reference ones. Molecular dynamics (MD) simulation was performed for 100 ns to validate the stability behavior of hydrazine derivatives with the dual specificity threonine tyrosine kinase (TTK) protein. RMSD, RMSF, Rg, SASA, and intermolecular analysis of DFH, TMH, and BPH with threonine tyrosine kinase forms stable ligand-protein interactions. The molecular and predictive biological properties of three pharmaceutically active hydrazine derivatives which can be helpful to researchers in future experimental validation through in vitro and in vivo studies.
Language	English
Publishing date	2021-05-26
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1284729-X
ISSN	0948-5023 ; 1610-2940
ISSN (online)	0948-5023
ISSN	1610-2940
DOI	10.1007/s00894-021-04800-6
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Article ; Online: Drug information services in low-resource setting

Amol N Patil / M Praveen Kumar / Rohitash Yadav / Sourabh Kosey / Tapan Behl / J Kumaravel

Journal of Pharmacy and Bioallied Sciences, Vol 13, Iss 2, Pp 283-

a responsibility of pharmacists or pharmacologists or both the professions conjointly

2021 Volume 290

Abstract: Objective: The objective of this study was to assess the pharmacy professionals' understanding and viewpoints on drug information center (DIC) services and differences, if any, with pharmacologist's survey conducted earlier. Materials and Methods: An ... ...

Abstract	Objective: The objective of this study was to assess the pharmacy professionals' understanding and viewpoints on drug information center (DIC) services and differences, if any, with pharmacologist's survey conducted earlier. Materials and Methods: An electronic cross-sectional knowledge, practice, and attitude survey was carried out. A questionnaire in the form of the hyperlink was sent to pharmacy professionals through e-mail, Facebook messenger, and WhatsApp. Factors linked to pharmacy professionals' vision in expanding countrywide DIC services were studied with logistic regression in R. Results: A total of 125 pharmacy professionals responded. The participant believing in the published literature as a standard reference for establishing and running the DIC services; participants identifying more challenges in the day-to-day DIC functioning; and participants believing in the ability of DIC in reducing morbidity, mortality, and cost of care had 4.76 (95% confidence interval [CI] = 0.97–6.44), 4.24 (95% CI = 0.97–6.44), and 2.43 (95% CI = 0.97–6.44) times association with good knowledge score. Good attitude scores were discovered of participants working in fully and partially functional DIC (odds ratio [OR] = 9.66, CI = 0.97–6.44 and OR = 9.49, CI = 0.97–6.44) to participants not involved in DIC duties. The participant who understood DIC services' real purpose had 2.83 (95% CI = 0.97–6.44) times association with good practice scores. Overall, pharmacy professionals carried better attitude scores, but lesser knowledge, and practice scores than pharmacology professionals. Conclusion: Lower knowledge and practice score of pharmacy professionals asks for training in critical appraisal of published literature and due modifications in graduate and postgraduate curricula. A collaborative approach between pharmacists and pharmacologists is needed to improve the quality of drug information services and evidence-based medicine practice in low-resource countries like India.
Keywords	drug information ; pharmacology ; pharmacy education ; Pharmacy and materia medica ; RS1-441 ; Analytical chemistry ; QD71-142
Subject code	020
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Wolters Kluwer Medknow Publications
Document type	Article ; Online
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Article ; Online: DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2.

Al-Otaibi, Jamelah S / Mary, Y Sheena / Mary, Shyma / Trivedi, Ravi / Chakraborty, Brahmananda / Yadav, Rohitash / Celik, Ismail / Soman, Sreejit

Journal of biomolecular structure & dynamics

2022 Volume 41, Issue 10, Page(s) 4522–4533

Abstract: Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (CYM) and 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (PAZ) are reported using density functional theory (DFT) ... ...

Abstract	Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (CYM) and 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (PAZ) are reported using density functional theory (DFT) and molecular dynamics (MD) simulations. Spectroscopic studies, different electronic and chemical parameters are predicted. Red and yellow in electrostatic potential plot is in rings and oxygen atom in PAZ and C≡N and rings in CYM are sensitive to nucleophilic attacks. The blue in hydrogen atoms refer to electrophilic attack in both PAZ and CYM. Stability of the protein-ligand complex formed with these derivatives and angiotensin-converting enzyme 2 (ACE2) was investigated using MD simulation. Radius of gyration of C-alpha atom of 6VW1 displayed the conformational convergence toward a compact structure leading to stable 6VW1-ligand complex which are also in agreement with root mean square fluctuation (RMSF) values. Localized area predicts reactive sites for Au and H
MeSH term(s)	Humans ; SARS-CoV-2 ; Gold ; Ligands ; COVID-19 ; Antipsychotic Agents ; Phenothiazines ; Molecular Dynamics Simulation ; Molecular Docking Simulation
Chemical Substances	Gold (7440-57-5) ; Ligands ; Antipsychotic Agents ; Phenothiazines
Language	English
Publishing date	2022-04-26
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2022.2068649
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Article: Drug Information Services in Low-Resource Setting: A Responsibility of Pharmacists or Pharmacologists or Both the Professions Conjointly.

Patil, Amol N / Kumar, M Praveen / Yadav, Rohitash / Kosey, Sourabh / Behl, Tapan / Kumaravel, J

Journal of pharmacy & bioallied sciences

2021 Volume 13, Issue 2, Page(s) 283–290

Abstract	Objective: The objective of this study was to assess the pharmacy professionals' understanding and viewpoints on drug information center (DIC) services and differences, if any, with pharmacologist's survey conducted earlier. Materials and methods: An electronic cross-sectional knowledge, practice, and attitude survey was carried out. A questionnaire in the form of the hyperlink was sent to pharmacy professionals through e-mail, Facebook messenger, and WhatsApp. Factors linked to pharmacy professionals' vision in expanding countrywide DIC services were studied with logistic regression in R. Results: A total of 125 pharmacy professionals responded. The participant believing in the published literature as a standard reference for establishing and running the DIC services; participants identifying more challenges in the day-to-day DIC functioning; and participants believing in the ability of DIC in reducing morbidity, mortality, and cost of care had 4.76 (95% confidence interval [CI] = 0.97-6.44), 4.24 (95% CI = 0.97-6.44), and 2.43 (95% CI = 0.97-6.44) times association with good knowledge score. Good attitude scores were discovered of participants working in fully and partially functional DIC (odds ratio [OR] = 9.66, CI = 0.97-6.44 and OR = 9.49, CI = 0.97-6.44) to participants not involved in DIC duties. The participant who understood DIC services' real purpose had 2.83 (95% CI = 0.97-6.44) times association with good practice scores. Overall, pharmacy professionals carried better attitude scores, but lesser knowledge, and practice scores than pharmacology professionals. Conclusion: Lower knowledge and practice score of pharmacy professionals asks for training in critical appraisal of published literature and due modifications in graduate and postgraduate curricula. A collaborative approach between pharmacists and pharmacologists is needed to improve the quality of drug information services and evidence-based medicine practice in low-resource countries like India.
Language	English
Publishing date	2021-05-26
Publishing country	India
Document type	Journal Article
ZDB-ID	2573569-X
ISSN	0975-7406 ; 0976-4879
ISSN (online)	0975-7406
ISSN	0976-4879
DOI	10.4103/jpbs.JPBS_748_20
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Article ; Online: Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2

Yadav, Rohitash / Imran, Mohammed / Dhamija, Puneet / Suchal, Kapil / Handu, Shailendra

Journal of Biomolecular Structure and Dynamics

2020 , Page(s) 1–16

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	10.1080/07391102.2020.1778536
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Article ; Online: Adsorption properties of dacarbazine with graphene/fullerene/metal nanocages - Reactivity, spectroscopic and SERS analysis.

Al-Otaibi, Jamelah S / Mary, Y Sheena / Mary, Y Shyma / Ullah, Zakir / Yadav, Rohitash / Gupta, Nitin / Churchill, David G

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

2021 Volume 268, Page(s) 120677

Abstract: Drug delivery devices are an effective way to minimize anticancer drug toxicity and nanostructures are used in the targeted drug delivery. In the present work, adsorption and interaction behavior of 4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide ( ... ...

Abstract	Drug delivery devices are an effective way to minimize anticancer drug toxicity and nanostructures are used in the targeted drug delivery. In the present work, adsorption and interaction behavior of 4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide (DAIC) with nano complexes (graphene, fullerene and fullerene like metal cages) are reported theoretically. From the reactivity studies, the electrophilicity index of DAIC-nanoclusters are increasing and this gives the bioactivity of the nanocluster systems. Adsorption energy is highest in the case of AlP and lowest in the case of BP clusters. Mulliken charge distribution of all systems is an evidence for chemical enhancement. DAIC adsorption over nanocages causes changes in electronic properties resulting in chemical enhancement and variation in Raman spectra which suggests that nanocages could be a good candidate for DAIC detection.
MeSH term(s)	Adsorption ; Dacarbazine ; Fullerenes ; Graphite ; Spectrum Analysis, Raman
Chemical Substances	Fullerenes ; Graphite (7782-42-5) ; Dacarbazine (7GR28W0FJI)
Language	English
Publishing date	2021-11-30
Publishing country	England
Document type	Journal Article
ZDB-ID	210413-1
ISSN	1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425
ISSN (online)	1873-3557
ISSN	0370-8322 ; 0584-8539 ; 1386-1425
DOI	10.1016/j.saa.2021.120677
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