Plant Science, Plant Science, Waste Management and Disposal, Cell Biology
3
Scopus Publications
34
Scholar Citations
2
Scholar h-index
2
Scholar i10-index
Scopus Publications
Quantitative Descriptor-Based Investigation of Estradiol Derivatives and Their Interactions with Estrogen Receptor Amino Acids Satyendra Singh, Ajay Singh, Manish Kumar Gupta, Mahendra Kumar Mishra, Vivek Singh, et al. International Journal of Drug Delivery Technology, 2026 Estradiol and its synthetic derivatives constitute the structural core of estrogen receptor (ER) ligands and play a pivotal role in estrogen receptor signaling as well as in the development of selective estrogen receptor modulators (SERMs) for hormone-dependent disorders [1-4]. In the present study, a comprehensive and integrated descriptorbased quantitative structure–activity relationship (QSAR) approach combined with molecular docking have been employed to elucidate the molecular determinants governing ligand binding and subtype selectivity toward estrogen receptor alpha (ERα) and estrogen receptor beta (ERβ) [5-9]. A structurally diverse dataset of estradiol derivatives with experimentally determined binding affinities (Ki) was curated, and biological activity was expressed as pKi=−log10 (Ki) [10, 11]. A wide range of physicochemical descriptors (lipophilicity log P, polar surface area, molecular volume), three-dimensional field descriptors derived from CoMFA and CoMSIA, and quantum chemical descriptors obtained from density functional theory (DFT) calculations—including frontier molecular orbital energies (EHOMO, ELUMO), energy gap ΔE=ELUMO−EHOMO, dipole moment (μ), and molecular electrostatic potential—were systematically evaluated [12-18]. Multivariate statistical modeling was performed using partial least squares (PLS) regression, and model robustness was assessed through internal cross-validation and external test set prediction [19-22].The optimal QSAR models demonstrated strong statistical significance, with correlation coefficients exceeding R2 > 0.85, cross-validated coefficients Q2 > 0.75, and low standard errors of estimation, confirming both predictive reliability and absence of overfitting. Comparative descriptor contribution analysis revealed pronounced subtype-specific structure–activity relationships, reflecting distinct steric, electrostatic, and hydrophobic requirements imposed by the divergent ligand-binding pockets of ERα and ERβ [16-24, 44-47]. Molecular docking studies further substantiated the QSAR findings by providing atomistic insights into ligand–receptor interactions. Critical hydrogen-bonding and electrostatic interactions involving conserved residues Glu353, Arg394, and His524 in ERα, and the corresponding Glu305, Arg346, and His475 in ERβ have identified as key determinants of binding affinity and receptor selectivity. Differences in residue orientation, pocket volume, and local electrostatic potential were shown to modulate ligand accommodation and stabilization, thereby rationalizing subtype-dependent activity [30-38] trends observed in the QSAR models [16-24, 44-47]. Overall, this integrated QSAR–docking framework offers a quantitative and mechanistic understanding of estradiol derivative recognition by ER subtypes. The findings provide a rational basis for structure-guided SERM design, enabling the prediction and optimization of ERα/ERβ selectivity through targeted modulation of molecular descriptors. This study thus contributes valuable computational insights for the development of next-generation estrogen receptor modulators with improved efficacy and safety profiles.
Chemistry, Metabolism and Neurotoxicity of Organophosphorus Insecticides: A Review Ashutosh Singh, Abhishek Singh, Akhilesh Singh, Priti Singh, Vivek Singh, Yogender Singh, Hardeep Singh Tuli, Hadi Sajid Abdulabbas, Abhishek Chauhan Nature Environment and Pollution Technology, 2023 Organophosphorus compounds (OPs) are phosphoric acid derivatives represented by the formula (R2XP=O/S), R as organic groups; however, they need not contain a direct carbon-phosphorus bond. The organophosphorus compounds can be categorized into three classes, viz., organophosphates, carbamates nerve agents. The OPs having application as insecticides are generally phosphorothioates (i.e., containing P=S bond). These sulfur analogs are first bioactivated (in vivo) and converted to oxygen analogs responsible for exerting toxic action. These organophosphorus compounds are esters, fluorides, anhydrides, and amides of phosphoric, phosphorothioate, and phosphorodithioic acids. The toxicity of OPs is related to their molecular structure, metabolism in the targeted organisms, concentration, mode of decomposition, application, ingestion in organisms, etc. Exposure to OPs leads to the appearance of neurological symptoms followed by acute poisoning by targeting the target primarily, acetylcholine (AChE). However, secondary targets and other harmful effects besides nerve system problems are also reported. Organophosphates poison insects and other animals, including birds, amphibians, and mammals. These chemicals can have neural effects (Neurotoxicity), non-neuronal effects, or acute toxicity, which may also result in fatality. Their uncontrollable widespread became a significant threat to the environment; thus, corrective measures have been essential to save living beings and the environment from further damage.
Insecticidal Activity, Toxicity, Resistance and Metabolism of Pyrethroids: a Review Ashutosh Singh, Abhishek Singh, Preeti Singh, Archana Chakravarty, Akhilesh Singh, Priti Singh, Mahendra Kumar Mishra, Vivek Singh, Atul Kumar Srivastava, Himanshu Aggarwal, Suresh Sagadevan Science and Technology Indonesia, 2022 Pyrethroids are synthetic or man-made versions of natural pyrethrins discovered in the flowers of a plant species of the Compositae family called "Chrysanthemum cinerariaefolium". The plant was transported into Europe and America after it was discovered in the Near East. Commercial insecticides such as pyrethrin and synthetic pyrethroid are available. These are used to control agricultural pests as well as non-agricultural insects. They are also commercially used in personal care items such as shampoo and as a scent in insect repellent to boost efficacy and persistence in the environment, these insecticides are frequently combined with additional chemicals in diverse formulations, known as synergists. Nerve toxins, known as pyrethroids, although their chemical mechanism of action is unknown. Pyrethroids are neurotoxins, which interfere with the messages sent along nerves by maintaining sodium and chloride channels in an open position. This review presents perspectives, commercial uses and other useful characteristics features of pyrethroids based on human benefits and environmental friendly.
RECENT SCHOLAR PUBLICATIONS
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AN AUTOMATED PLANTATION HEALTH MONITORING SYSTEM AND A METHOD THEREOF P Singh, R Singh, DR Somashekar, S Singh, P Gaur, A Singh, S Paliwal, ... AU Patent 2,021,103,499 , 2021 2021
facets of environmental sciences V SINGH Facets of Environmental Sciences 1, 63-91 , 2021 2021 Citations: 2
MOST CITED SCHOLAR PUBLICATIONS
CHEMISTRY, METABOLISM AND NEUROTOXICITY OF ORGANOPHOSPHOROUS INSECTICIDES : A REVIEW. V SINGH Nature Environment and Pollution Technology. 22 (04), 1-14 , 2023 2023 Citations: 17
Insecticidal activity, Toxicity, Resistence and Metaboloism of Pyrethroids: a Review SS Ashutosh Singh1 , Abhishek Singh2 , Preeti Singh5 , Archana Chakravarty4 ... Science and Technology Indonesia 7 (02), 238-250 , 2022 2022 Citations: 15
facets of environmental sciences V SINGH Facets of Environmental Sciences 1, 63-91 , 2021 2021 Citations: 2
Role of Cyanobacterial Biofertilizers in the reduction of environmental stress V SINGH International Conference on current trends in natural product research 1 (01 … , 2025 2025
MAJOR CYANOBACTERIA SPECIES AS BIOFERTILIZERS IN TARAI REGION OF GORAKHPUR: A POTENTIAL FOR SUSTAINABLE AGRICULTURE AV VIVEK SINGH GJRA 14 (06), 1-4 , 2025 2025
IDENTIFIED ALGAL DIVERSITY OF VARANASI: A FOUNDATION FOR NEXTGENERATION BIOFUEL DEVELOPMENT V SINGH International Education and Research Journal (IERJ) 11 (01), 170-175 , 2025 2025
Ethnomedical Perspectives and Agricultural Applications of Cyanobacterial Biofertilizers in Uttar Pradesh, India V SINGH International Journal of Fundamental & Applied Research 11 (09), 23-37 , 2024 2024
Impact of Cyanobacterial Biofertilizers on Environmental Health: A Sustainable Approach V SINGH International Journal of Fundamental & Applied Research 11 (09), 38-53 , 2024 2024
Recent Challenges Faced by Farmers of Gorakhpur's Tarai Region in Application of Cyanobacterial Biofertilizers and Possible Solutions A Vigya, V Singh International Journal of Fundamental & Applied Research 11 (09), 17-22 , 2024 2024
STUDY OF WATER QUALITY DYNAMICS OF CERTAIN MYTHOLOGICAL PONDS OF VARANASI REGION V SINGH INTERNATIONAL EDUCATION & RESEARCH JOURNAL 10 (05), 148-154 , 2024 2024
METHOD FOR TREATING INDUSTRIAL WASTE WATER( METHYL Hg CONTAMINATED ) USING EARTHWARM, FLYASH AND MICRO-ALGAE. V SINGH YMER 23 (01), 17 , 2024 2024
METHOD FOR TREATING METHYL HG CONTAMINATED WATER AND SOIL OF HINDON RIVER USING EARTHWORM (AS BIOINDICATOR) AND FLYASH, BIOMASS & ALGAE (AS ADSORBENT) V SINGH EUROPEAN CHEMICAL BULLETIN 12 (VOL.12.S.3.048), 380-392 , 2023 2023
INDUSTRIAL AND DOMESTIC WASTEWATER TREATMENT USING MICROALGAE AND FUNGI IN CONTEXT TO HINDON RIVER, GHAZIABAD CITY, INDIA V SINGH International Journal of Applied Engineering & Technology 5 (04), 4631-4646 , 2023 2023
ESTIMATION OF NITROGENASE ACTIVITY IN SOME SELECTED STRAIN OF BLUE-GREEN ALGAE V SINGH International Journal of Applied Engineering & Technology (IJAET) 5 (04 … , 2023 2023
Ethnomedical Properties of Plants in Hindu Marriage Rituals: Bridging Tradition and Science V SINGH International Journal of Fundamental and Applied Research" (IJFAR) 10 (01), 9-26 , 2023 2023
Medical Application of Chlorella with Special Reference to Human Usage: A Review V SINGH International Journal of Fundamental & Applied Research 10 (01), 27-39 , 2023 2023
ESTIMATION OF GROWTH IN SOME BLUE-GREEN ALGAE V SINGH JOURNAL OF PHARMACEUTICAL NEGATIVE RESULTS 13 (06), 10 , 2022 2022
AN AUTOMATED PLANTATION HEALTH MONITORING SYSTEM AND A METHOD THEREOF P Singh, R Singh, DR Somashekar, S Singh, P Gaur, A Singh, S Paliwal, ... AU Patent 2,021,103,499 , 2021 2021
