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Article ; Online: Estrogen Receptor Alpha Binders for Hormone-Dependent Forms of Breast Cancer: e-QSAR and Molecular Docking Supported by X-ray Resolved Structures.

Masand, Vijay H / Al-Hussain, Sami A / Alzahrani, Abdullah Y / Al-Mutairi, Aamal A / Hussien, Rania A / Samad, Abdul / Zaki, Magdi E A

ACS omega

2024 Volume 9, Issue 14, Page(s) 16759–16774

Abstract: Cancer, a life-disturbing and lethal disease with a high global impact, causes significant economic, social, and health challenges. Breast cancer refers to the abnormal growth of cells originating from breast tissues. Hormone-dependent forms of breast ... ...

Abstract	Cancer, a life-disturbing and lethal disease with a high global impact, causes significant economic, social, and health challenges. Breast cancer refers to the abnormal growth of cells originating from breast tissues. Hormone-dependent forms of breast cancer, such as those influenced by estrogen, prompt the exploration of estrogen receptors as targets for potential therapeutic interventions. In this study, we conducted e-QSAR molecular docking and molecular dynamics analyses on a diverse set of inhibitors targeting estrogen receptor alpha (ER-α). The e-QSAR model is based on a genetic algorithm combined with multilinear regression analysis. The newly developed model possesses a balance between predictive accuracy and mechanistic insights adhering to the OECD guidelines. The e-QSAR model pointed out that sp
Language	English
Publishing date	2024-03-29
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.4c00906
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Article ; Online: Theranostics: a multifaceted approach utilizing nano-biomaterials.

Yasir, Mohammad / Mishra, Ratnakar / Tripathi, Alok Shiomurti / Maurya, Rahul K / Shahi, Ashutosh / Zaki, Magdi E A / Al Hussain, Sami A / Masand, Vijay H

Discover nano

2024 Volume 19, Issue 1, Page(s) 35

Abstract: Biomaterials play a vital role in targeting therapeutics. Over the years, several biomaterials have gained wide attention in the treatment and diagnosis of diseases. Scientists are trying to make more personalized treatments for different diseases, as ... ...

Abstract	Biomaterials play a vital role in targeting therapeutics. Over the years, several biomaterials have gained wide attention in the treatment and diagnosis of diseases. Scientists are trying to make more personalized treatments for different diseases, as well as discovering novel single agents that can be used for prognosis, medication administration, and keeping track of how a treatment works. Theranostics based on nano-biomaterials have higher sensitivity and specificity for disease management than conventional techniques. This review provides a concise overview of various biomaterials, including carbon-based materials like fullerenes, graphene, carbon nanotubes (CNTs), and carbon nanofibers, and their involvement in theranostics of different diseases. In addition, the involvement of imaging techniques for theranostics applications was overviewed. Theranostics is an emerging strategy that has great potential for enhancing the accuracy and efficacy of medicinal interventions. Despite the presence of obstacles such as disease heterogeneity, toxicity, reproducibility, uniformity, upscaling production, and regulatory hurdles, the field of medical research and development has great promise due to its ability to provide patients with personalised care, facilitate early identification, and enable focused treatment.
Language	English
Publishing date	2024-02-26
Publishing country	Switzerland
Document type	Journal Article ; Review
ISSN	2731-9229
ISSN (online)	2731-9229
DOI	10.1186/s11671-024-03979-w
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Article ; Online: Leveraging nitrogen occurrence in approved drugs to identify structural patterns.

Masand, Vijay H / Al-Hussain, Sami / Alzahrani, Abdullah Y / El-Sayed, Nahed N E / Yeo, Chien Ing / Tan, Yee Seng / Zaki, Magdi E A

Expert opinion on drug discovery

2024 Volume 19, Issue 1, Page(s) 111–124

Abstract: Background: The process of drug development and discovery is costly and slow. Although an understanding of molecular design principles and biochemical processes has progressed, it is essential to minimize synthesis-testing cycles. An effective approach ... ...

Abstract	Background: The process of drug development and discovery is costly and slow. Although an understanding of molecular design principles and biochemical processes has progressed, it is essential to minimize synthesis-testing cycles. An effective approach is to analyze key heteroatoms, including oxygen and nitrogen. Herein, we present an analysis focusing on the utilization of nitrogen atoms in approved drugs. Research design and methods: The present work examines the frequency, distribution, prevalence, and diversity of nitrogen atoms in a dataset comprising 2,049 small molecules approved by different regulatory agencies (FDA and others). Various types of nitrogen atoms, such as sp Results: The results unveil both previously reported and newly discovered patterns of nitrogen atom distribution around the center of mass in the majority of drug molecules. Conclusions: This study has highlighted intriguing trends in the role of nitrogen atoms in drug design and development. The majority of drugs contain 1-3 nitrogen atoms within 5Å from the center of mass (COM) of a molecule, with a higher preference for the ring and planar nitrogen atoms. The results offer invaluable guidance for the multiparameter optimization process, thus significantly contributing toward the conversion of lead compounds into potential drug candidates.
MeSH term(s)	Humans ; Nitrogen/chemistry ; Drug Design
Chemical Substances	Nitrogen (N762921K75)
Language	English
Publishing date	2024-01-08
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2259618-5
ISSN	1746-045X ; 1746-0441
ISSN (online)	1746-045X
ISSN	1746-0441
DOI	10.1080/17460441.2023.2266990
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Zs.A 6388: Show issues

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Article ; Online: Magnetic solid phase extraction of Sunitinib malate in urine samples assisted with mixed hemimicelle and spectrophotometric detection.

Pourbasheer, Eslam / Malekpour, Leila / Azari, Zhila / Masand, Vijay H / Ganjali, Mohammad Reza

Scientific reports

2023 Volume 13, Issue 1, Page(s) 3361

Abstract: The mixed hemimicelle-based solid phase extraction method using the coated sodium dodecyl sulfate by magnetic iron oxide nanoparticles as adsorbent was developed for extraction and determination of Sunitinib malate in real samples prior to determination ... ...

Abstract	The mixed hemimicelle-based solid phase extraction method using the coated sodium dodecyl sulfate by magnetic iron oxide nanoparticles as adsorbent was developed for extraction and determination of Sunitinib malate in real samples prior to determination by UV-Visible spectrophotometry. For the characterization of synthesized nanoparticles, Fourier transform infrared spectroscopy, and scanning electron microscopy was used. The influences of different factors affecting the extraction efficiency of Sunitinib malate, including the pH, the adsorbent amount, the volume and eluent type, the amount of the surfactant, the ionic strength, extraction, and desorption time, were investigated. At the optimized conditions, a good linearity with correlation coefficients of 0.998 and 0.999 was obtained over the concentration ranges of 1-22 and 1-19 µg/mL for water and urine samples, in order. The good recoveries of 97% and 99% and also, the limits of detection equal with 0.9, and 0.8 µg/mL for water and urine samples were enhanced, respectively. These results demonstrate that mixed hemimicelle solid phase extraction is a fast, efficient, economical and selective sample preparation method for the extraction and determination of Sunitinib malate in different water and urine sample solutions.
MeSH term(s)	Sunitinib ; Urine ; Solid Phase Extraction ; Spectroscopy, Fourier Transform Infrared ; Magnetic Phenomena
Chemical Substances	Sunitinib (V99T50803M)
Language	English
Publishing date	2023-02-27
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/s41598-023-30404-6
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Article ; Online: Design, synthesis, docking studies and biological screening of 2-pyrimidinyl-2, 3-dihydro-1

Gawali, Rakhi / Bhosale, Raghunath / Nagesh, Narayana / Masand, Vijay H / Jadhav, Shravan / Zaki, Magdi E A / Al-Hussain, Sami A

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–18

Abstract: A series of novel substituted 2-pyrimidinyl-2,3-dihydro- ... ...

Abstract	A series of novel substituted 2-pyrimidinyl-2,3-dihydro-1
Language	English
Publishing date	2023-10-09
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2266766
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Zs.A 2093: Show issues

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Jg. 1995 - 2021: Lesesall (1.OG)
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Article ; Online: Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approach.

Sen, Debanjan / Debnath, Bimal / Debnath, Pradip / Debnath, Sudhan / Zaki, Magdi E A / Masand, Vijay H

Scientific reports

2022 Volume 12, Issue 1, Page(s) 1503

Abstract: Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is highly pathogenic to humans and has created health care threats worldwide. This urgent situation has focused the researchers worldwide towards the development of novel vaccine or small ... ...

Abstract	Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is highly pathogenic to humans and has created health care threats worldwide. This urgent situation has focused the researchers worldwide towards the development of novel vaccine or small molecule therapeutics for SARS-CoV-2. Although several vaccines have already been discovered and are in use for the masses, no therapeutic medication has yet been approved by FDA for the treatment of COVID-19. Keeping this in view, in the present study, we have identified promising hits against the main protease (M
MeSH term(s)	Antiviral Agents/pharmacology ; Antiviral Agents/therapeutic use ; Basidiomycota/chemistry ; Benzofurans/pharmacology ; Benzofurans/therapeutic use ; COVID-19/drug therapy ; Coronavirus 3C Proteases/antagonists & inhibitors ; Molecular Dynamics Simulation ; Protease Inhibitors/pharmacology ; Protease Inhibitors/therapeutic use ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology ; Terphenyl Compounds/pharmacology ; Terphenyl Compounds/therapeutic use
Chemical Substances	Antiviral Agents ; Benzofurans ; Protease Inhibitors ; Terphenyl Compounds ; kynapcin 12 ; kynapcin-24 ; kynapcin-28 ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
Language	English
Publishing date	2022-01-27
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/s41598-022-05349-x
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Article: Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.

Masand, Vijay H / Sk, Md Fulbabu / Kar, Parimal / Rastija, Vesna / Zaki, Magdi E A

Chemometrics and intelligent laboratory systems : an international journal sponsored by the Chemometrics Society

2021 Volume 217, Page(s) 104394

Abstract: SARS-CoV-2 has rapidly emerged as a global pandemic with high infection rate. At present, there is no drug available for this deadly disease. Recently, ... ...

Abstract	SARS-CoV-2 has rapidly emerged as a global pandemic with high infection rate. At present, there is no drug available for this deadly disease. Recently, M
Language	English
Publishing date	2021-07-22
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	55877-1
ISSN	0169-7439
ISSN	0169-7439
DOI	10.1016/j.chemolab.2021.104394
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Zs.A 2595: Show issues

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Jg. 1995 - 2021: Lesesall (2.OG)
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Article ; Online: Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro's revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder.

Zaki, Magdi E A / Al-Hussain, Sami A / Al-Mutairi, Aamal A / Samad, Abdul / Masand, Vijay H / Ingle, Rahul G / Rathod, Vivek Digamber / Gaikwad, Nikita Maruti / Rashid, Summya / Khatale, Pravin N / Burakale, Pramod V / Jawarkar, Rahul D

PloS one

2024 Volume 19, Issue 1, Page(s) e0286848

Abstract: Several studies have revealed that SARS-CoV-2 damages brain function and produces significant neurological disability. The SARS-CoV-2 coronavirus, which causes COVID-19, may infect the heart, kidneys, and brain. Recent research suggests that monoamine ... ...

Abstract	Several studies have revealed that SARS-CoV-2 damages brain function and produces significant neurological disability. The SARS-CoV-2 coronavirus, which causes COVID-19, may infect the heart, kidneys, and brain. Recent research suggests that monoamine oxidase B (MAO-B) may be involved in metabolomics variations in delirium-prone individuals and severe SARS-CoV-2 infection. In light of this situation, we have employed a variety of computational to develop suitable QSAR model using PyDescriptor and genetic algorithm-multilinear regression (GA-MLR) models (R2 = 0.800-793, Q2LOO = 0.734-0.727, and so on) on the data set of 106 molecules whose anti-SARS-CoV-2 activity was empirically determined. QSAR models generated follow OECD standards and are predictive. QSAR model descriptors were also observed in x-ray-resolved structures. After developing a QSAR model, we did a QSAR-based virtual screening on an in-house database of 200 compounds and found a potential hit molecule. The new hit's docking score (-8.208 kcal/mol) and PIC50 (7.85 M) demonstrated a significant affinity for SARS-CoV-2's main protease. Based on post-covid neurodegenerative episodes in Alzheimer's and Parkinson's-like disorders and MAO-B's role in neurodegeneration, the initially disclosed hit for the SARS-CoV-2 main protease was repurposed against the MAO-B receptor using receptor-based molecular docking, which yielded a docking score of -12.0 kcal/mol. This shows that the compound that inhibits SARS-CoV-2's primary protease may bind allosterically to the MAO-B receptor. We then did molecular dynamic simulations and MMGBSA tests to confirm molecular docking analyses and quantify binding free energy. The drug-receptor complex was stable during the 150-ns MD simulation. The first computational effort to show in-silico inhibition of SARS-CoV-2 Mpro and allosteric interaction of novel inhibitors with MAO-B in post-covid neurodegenerative symptoms and other disorders. The current study seeks a novel compound that inhibits SAR's COV-2 Mpro and perhaps binds MAO-B allosterically. Thus, this study will enable scientists design a new SARS-CoV-2 Mpro that inhibits the MAO-B receptor to treat post-covid neurological illness.
MeSH term(s)	Humans ; SARS-CoV-2/metabolism ; COVID-19 ; Monoamine Oxidase/metabolism ; Molecular Docking Simulation ; Drug Discovery ; Molecular Dynamics Simulation ; Peptide Hydrolases/metabolism ; Nervous System Diseases ; Protease Inhibitors/pharmacology
Chemical Substances	Monoamine Oxidase (EC 1.4.3.4) ; Peptide Hydrolases (EC 3.4.-) ; Protease Inhibitors
Language	English
Publishing date	2024-01-16
Publishing country	United States
Document type	Journal Article
ZDB-ID	2267670-3
ISSN	1932-6203 ; 1932-6203
ISSN (online)	1932-6203
ISSN	1932-6203
DOI	10.1371/journal.pone.0286848
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Article ; Online: QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human

Zaki, Magdi E A / Al-Hussain, Sami A / Masand, Vijay H / Akasapu, Siddhartha / Lewaa, Israa

Molecules (Basel, Switzerland)

2021 Volume 26, Issue 7

Abstract: ... ...

Abstract	N
MeSH term(s)	Acyltransferases/antagonists & inhibitors ; Acyltransferases/chemistry ; Drug Design ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Heterocyclic Compounds/chemistry ; Heterocyclic Compounds/pharmacology ; Humans ; Models, Molecular ; Quantitative Structure-Activity Relationship
Chemical Substances	Enzyme Inhibitors ; Heterocyclic Compounds ; Acyltransferases (EC 2.3.-) ; glycylpeptide N-tetradecanoyltransferase (EC 2.3.1.97)
Language	English
Publishing date	2021-03-24
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules26071834
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Zs.MO 81: Show issues

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Article: Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis.

Bukhari, Syed Nasir Abbas / Elsherif, Mervat Abdelaziz / Junaid, Kashaf / Ejaz, Hasan / Alam, Pravej / Samad, Abdul / Jawarkar, Rahul D / Masand, Vijay H

Pharmaceuticals (Basel, Switzerland)

2022 Volume 15, Issue 7

Abstract: The 5-hydroxytryptamine receptor 6 (5-HT6) has gained attention as a target for developing therapeutics for Alzheimer's disease, schizophrenia, cognitive dysfunctions, anxiety, and depression, to list a few. In the present analysis, a larger and diverse ... ...

Abstract	The 5-hydroxytryptamine receptor 6 (5-HT6) has gained attention as a target for developing therapeutics for Alzheimer's disease, schizophrenia, cognitive dysfunctions, anxiety, and depression, to list a few. In the present analysis, a larger and diverse dataset of 1278 molecules covering a broad chemical and activity space was used to identify visual and concealed structural features associated with binding affinity for 5-HT6. For this, quantitative structure-activity relationships (QSAR) and molecular docking analyses were executed. This led to the development of a statistically robust QSAR model with a balance of excellent predictivity (R
Language	English
Publishing date	2022-07-05
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2193542-7
ISSN	1424-8247
ISSN	1424-8247
DOI	10.3390/ph15070834
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